Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
23.5 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.72, Jaccard 0.54, H-bond role recall 0.20
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.343
ADMET + ECO + DL
ADMETscore (GDS)
0.307
absorption · distr. · metab.
DLscore
0.443
drug-likeness
P(SAFE)
0.28
GDS classification
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Risk
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.690 kcal/mol/HA)
✓ Good fit quality (FQ -6.72)
✓ Deep burial (88% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ High strain energy (23.5 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-21.378
kcal/mol
LE
-0.690
kcal/mol/HA
Fit Quality
-6.72
FQ (Leeson)
HAC
31
heavy atoms
MW
458
Da
LogP
4.28
cLogP
Final rank
2.7773
rank score
Inter norm
-0.783
normalised
Contacts
19
H-bonds 6
Interaction summary
HBA 2
HY 8
PI 4
CLASH 3
Interaction summary
HBA 2
HY 8
PI 4
CLASH 3
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5OL0 | Contacts | 18 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASN193
GLN220
GLU192
GLY191
HIS144
HIS222
ILE126
LEU194
LEU226
PHE189
PHE190
PHE199
PHE74
PRO223
THR71
VAL187
VAL188
VAL221
| ||
| Current overlap | 13 | Native recall | 0.72 |
| Jaccard | 0.54 | RMSD | - |
| HB strict | 1 | Strict recall | 0.20 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.25 |
Protein summary
287 residues
| Protein target | T11 | Atoms | 4391 |
|---|---|---|---|
| Residues | 287 | Chains | 1 |
| Residue summary | LEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 185 | 2.1374948191649445 | -0.665842 | -20.2122 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 142 | 2.7772525615488326 | -0.783142 | -21.378 | 6 | 19 | 13 | 0.72 | 0.20 | - | no | Current |
| 162 | 2.820679519399628 | -0.731697 | -22.2861 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 118 | 4.687977126069968 | -0.927754 | -27.9026 | 10 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.378kcal/mol
Ligand efficiency (LE)
-0.6896kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.718
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
457.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.28
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
23.45kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
0.56kcal/mol
Minimised FF energy
-22.89kcal/mol
SASA & burial
✓ computed
SASA (unbound)
733.4Ų
Total solvent-accessible surface area of free ligand
BSA total
649.2Ų
Buried surface area upon binding
BSA apolar
530.0Ų
Hydrophobic contacts buried
BSA polar
119.2Ų
Polar contacts buried
Fraction buried
88.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
81.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2023.0Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA
2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
953.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)