Compound detail

SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O

Formula: C18H16O8 | MW: 360.31800000000004

LogP: 1.7612999999999994 | TPSA: 144.52

HBA/HBD: 7/5 | RotB: 6

InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Metal chelator Clear highlight

Bio motif

Catechol ×2 Michael acceptor Chalcone H-bond acceptor O ×3 H-bond donor ×5 Gatekeeper aromatic ×2 Michael acceptor (extended) Metal chelator ×2

Functional group

Carbonyl ×2 Carboxylic acid Ester Phenol ×4 Enone Ether Alkene

Ring system

Benzene ×2

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.290840	-
DOCK_BASE_INTER_RANK	-1.255210	-
DOCK_BASE_INTER_RANK	-0.998616	-
DOCK_BASE_INTER_RANK	-1.035720	-
DOCK_BASE_INTER_RANK	-0.905021	-
DOCK_BASE_INTER_RANK	-0.928097	-
DOCK_BASE_INTER_RANK	-1.210830	-
DOCK_BASE_INTER_RANK	-0.940251	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	19	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	2.515903	-
DOCK_FINAL_RANK	1.726166	-
DOCK_FINAL_RANK	4.249684	-
DOCK_FINAL_RANK	4.339478	-
DOCK_FINAL_RANK	4.435254	-
DOCK_FINAL_RANK	4.411040	-
DOCK_FINAL_RANK	3.086684	-
DOCK_FINAL_RANK	5.831249	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA283	1	-
DOCK_IFP::A:ALA363	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG361	1	-
DOCK_IFP::A:ARG50	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN125	1	-
DOCK_IFP::A:ASN175	1	-
DOCK_IFP::A:ASN193	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP47	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:FAD501	1	-
DOCK_IFP::A:GLN124	1	-
DOCK_IFP::A:GLN166	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY39	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY75	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE378	1	-
DOCK_IFP::A:ILE76	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LYS13	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET333	1	-
DOCK_IFP::A:MET78	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO167	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:SER218	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR71	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:VAL164	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL381	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:MET75	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::C:ARG228	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ARG331	1	-
DOCK_IFP::C:ASP330	1	-
DOCK_IFP::C:GLY196	1	-
DOCK_IFP::C:GLY197	1	-
DOCK_IFP::C:GLY286	1	-
DOCK_IFP::C:ILE288	1	-
DOCK_IFP::C:LEU227	1	-
DOCK_IFP::C:LEU332	1	-
DOCK_IFP::C:MET333	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE198	1	-
DOCK_IFP::C:PHE230	1	-
DOCK_IFP::C:TYR221	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.613598	-
DOCK_MAX_CLASH_OVERLAP	0.613658	-
DOCK_MAX_CLASH_OVERLAP	0.613543	-
DOCK_MAX_CLASH_OVERLAP	0.613549	-
DOCK_MAX_CLASH_OVERLAP	0.613522	-
DOCK_MAX_CLASH_OVERLAP	0.613630	-
DOCK_MAX_CLASH_OVERLAP	0.613644	-
DOCK_MAX_CLASH_OVERLAP	0.613544	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	2.492484	-
DOCK_PRE_RANK	1.684332	-
DOCK_PRE_RANK	4.177606	-
DOCK_PRE_RANK	4.304570	-
DOCK_PRE_RANK	4.402573	-
DOCK_PRE_RANK	4.372351	-
DOCK_PRE_RANK	3.049963	-
DOCK_PRE_RANK	5.791410	-
DOCK_PRIMARY_POSE_ID	4135	-
DOCK_PRIMARY_POSE_ID	4824	-
DOCK_PRIMARY_POSE_ID	6126	-
DOCK_PRIMARY_POSE_ID	6839	-
DOCK_PRIMARY_POSE_ID	8890	-
DOCK_PRIMARY_POSE_ID	10922	-
DOCK_PRIMARY_POSE_ID	12248	-
DOCK_PRIMARY_POSE_ID	13608	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASP161;A:LYS13;A:LYS178;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:MET78;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA40;A:ASN125;A:ASN193;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ALA283;A:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:LEU339;A:PHE383;A:SER282;A:THR241;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:ALA363;A:ARG361;A:CYS375;A:FAD501;A:GLY229;A:GLY376;A:ILE378;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362;A:VAL381	-
DOCK_RESIDUE_CONTACTS	C:ARG228;C:ARG287;C:ARG331;C:ASP330;C:GLY196;C:GLY197;C:GLY286;C:ILE288;C:LEU227;C:LEU332;C:MET333;C:NDP800;C:PHE198;C:PHE230;C:TYR221	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)OCCc1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)OCCc1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)OCCc1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)OCCc1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)OCCc1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)OCCc1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)OCCc1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)OCCc1ccccc1	-
DOCK_SCORE	-32.778400	-
DOCK_SCORE	-28.912900	-
DOCK_SCORE	-15.539700	-
DOCK_SCORE	-23.681400	-
DOCK_SCORE	-18.906200	-
DOCK_SCORE	-19.240900	-
DOCK_SCORE	-30.538900	-
DOCK_SCORE	-16.380100	-
DOCK_SCORE_INTER	-33.561800	-
DOCK_SCORE_INTER	-32.635400	-
DOCK_SCORE_INTER	-25.964000	-
DOCK_SCORE_INTER	-26.928800	-
DOCK_SCORE_INTER	-23.530600	-
DOCK_SCORE_INTER	-24.130500	-
DOCK_SCORE_INTER	-31.481600	-
DOCK_SCORE_INTER	-24.446500	-
DOCK_SCORE_INTER_KCAL	-8.016102	-
DOCK_SCORE_INTER_KCAL	-7.794835	-
DOCK_SCORE_INTER_KCAL	-6.201398	-
DOCK_SCORE_INTER_KCAL	-6.431836	-
DOCK_SCORE_INTER_KCAL	-5.620190	-
DOCK_SCORE_INTER_KCAL	-5.763473	-
DOCK_SCORE_INTER_KCAL	-7.519254	-
DOCK_SCORE_INTER_KCAL	-5.838949	-
DOCK_SCORE_INTER_NORM	-1.290840	-
DOCK_SCORE_INTER_NORM	-1.255210	-
DOCK_SCORE_INTER_NORM	-0.998616	-
DOCK_SCORE_INTER_NORM	-1.035720	-
DOCK_SCORE_INTER_NORM	-0.905021	-
DOCK_SCORE_INTER_NORM	-0.928097	-
DOCK_SCORE_INTER_NORM	-1.210830	-
DOCK_SCORE_INTER_NORM	-0.940251	-
DOCK_SCORE_INTRA	0.783397	-
DOCK_SCORE_INTRA	3.722430	-
DOCK_SCORE_INTRA	10.424300	-
DOCK_SCORE_INTRA	3.247430	-
DOCK_SCORE_INTRA	4.624340	-
DOCK_SCORE_INTRA	4.889630	-
DOCK_SCORE_INTRA	0.942743	-
DOCK_SCORE_INTRA	8.066460	-
DOCK_SCORE_INTRA_KCAL	0.187111	-
DOCK_SCORE_INTRA_KCAL	0.889088	-
DOCK_SCORE_INTRA_KCAL	2.489802	-
DOCK_SCORE_INTRA_KCAL	0.775636	-
DOCK_SCORE_INTRA_KCAL	1.104505	-
DOCK_SCORE_INTRA_KCAL	1.167869	-
DOCK_SCORE_INTRA_KCAL	0.225170	-
DOCK_SCORE_INTRA_KCAL	1.926642	-
DOCK_SCORE_INTRA_NORM	0.030131	-
DOCK_SCORE_INTRA_NORM	0.143171	-
DOCK_SCORE_INTRA_NORM	0.400936	-
DOCK_SCORE_INTRA_NORM	0.124901	-
DOCK_SCORE_INTRA_NORM	0.177859	-
DOCK_SCORE_INTRA_NORM	0.188063	-
DOCK_SCORE_INTRA_NORM	0.036259	-
DOCK_SCORE_INTRA_NORM	0.310249	-
DOCK_SCORE_KCAL	-7.828990	-
DOCK_SCORE_KCAL	-6.905731	-
DOCK_SCORE_KCAL	-3.711595	-
DOCK_SCORE_KCAL	-5.656208	-
DOCK_SCORE_KCAL	-4.515670	-
DOCK_SCORE_KCAL	-4.595612	-
DOCK_SCORE_KCAL	-7.294094	-
DOCK_SCORE_KCAL	-3.912321	-
DOCK_SCORE_NORM	-1.260710	-
DOCK_SCORE_NORM	-1.112040	-
DOCK_SCORE_NORM	-0.597680	-
DOCK_SCORE_NORM	-0.910822	-
DOCK_SCORE_NORM	-0.727162	-
DOCK_SCORE_NORM	-0.740035	-
DOCK_SCORE_NORM	-1.174570	-
DOCK_SCORE_NORM	-0.630003	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T08_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T10_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T19_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C18H16O8	-
DOCK_SOURCE_FORMULA	C18H16O8	-
DOCK_SOURCE_FORMULA	C18H16O8	-
DOCK_SOURCE_FORMULA	C18H16O8	-
DOCK_SOURCE_FORMULA	C18H16O8	-
DOCK_SOURCE_FORMULA	C18H16O8	-
DOCK_SOURCE_FORMULA	C18H16O8	-
DOCK_SOURCE_FORMULA	C18H16O8	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_LOGP	1.761300	-
DOCK_SOURCE_LOGP	1.761300	-
DOCK_SOURCE_LOGP	1.761300	-
DOCK_SOURCE_LOGP	1.761300	-
DOCK_SOURCE_LOGP	1.761300	-
DOCK_SOURCE_LOGP	1.761300	-
DOCK_SOURCE_LOGP	1.761300	-
DOCK_SOURCE_LOGP	1.761300	-
DOCK_SOURCE_MW	360.318000	-
DOCK_SOURCE_MW	360.318000	-
DOCK_SOURCE_MW	360.318000	-
DOCK_SOURCE_MW	360.318000	-
DOCK_SOURCE_MW	360.318000	-
DOCK_SOURCE_MW	360.318000	-
DOCK_SOURCE_MW	360.318000	-
DOCK_SOURCE_MW	360.318000	-
DOCK_SOURCE_NAME	OHD_TbNat_65	-
DOCK_SOURCE_NAME	OHD_TbNat_65	-
DOCK_SOURCE_NAME	OHD_TbNat_65	-
DOCK_SOURCE_NAME	OHD_TbNat_65	-
DOCK_SOURCE_NAME	OHD_TbNat_65	-
DOCK_SOURCE_NAME	OHD_TbNat_65	-
DOCK_SOURCE_NAME	OHD_TbNat_65	-
DOCK_SOURCE_NAME	OHD_TbNat_65	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	144.520000	-
DOCK_SOURCE_TPSA	144.520000	-
DOCK_SOURCE_TPSA	144.520000	-
DOCK_SOURCE_TPSA	144.520000	-
DOCK_SOURCE_TPSA	144.520000	-
DOCK_SOURCE_TPSA	144.520000	-
DOCK_SOURCE_TPSA	144.520000	-
DOCK_SOURCE_TPSA	144.520000	-
DOCK_STRAIN_DELTA	18.802826	-
DOCK_STRAIN_DELTA	30.580582	-
DOCK_STRAIN_DELTA	44.703040	-
DOCK_STRAIN_DELTA	26.643732	-
DOCK_STRAIN_DELTA	25.277537	-
DOCK_STRAIN_DELTA	28.846034	-
DOCK_STRAIN_DELTA	27.716453	-
DOCK_STRAIN_DELTA	29.489217	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T10	-
DOCK_TARGET	T11	-
DOCK_TARGET	T14	-
DOCK_TARGET	T17	-
DOCK_TARGET	T19	-
DOCK_TARGET	T21	-
EXACT_MASS	360.08451747199996	Da
FORMULA	C18H16O8	-
HBA	7	-
HBD	5	-
LOGP	1.7612999999999994	-
MOL_WEIGHT	360.31800000000004	g/mol
QED_SCORE	0.29764821037336514	-
ROTATABLE_BONDS	6	-
TPSA	144.52	A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T17	T17	selection_import_t17	1	4.411040433023151	-19.2409	-	-	-	Best pose

T17 — T17 1 poses · report selection_import_t17

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
79	4.411040433023151	-0.928097	-19.2409	8	16	-	-	-	-	-	-	no	geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 28.8	Open pose

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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Edit compound

OHD_TbNat_65

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Docking across targets

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer