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 high
Native strong
SASA done
Strain ΔE
9.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.93, Jaccard 0.76, H-bond role recall 0.33
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.385
ADMET + ECO + DL
ADMETscore (GDS)
0.409
absorption · distr. · metab.
DLscore
0.403
drug-likeness
P(SAFE)
0.15
GDS classification
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Risk
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.809 kcal/mol/HA)
✓ Good fit quality (FQ -7.73)
✓ Good H-bonds (4 bonds)
✓ Good burial (65% SASA buried)
✓ Lipophilic contacts well-matched (88%)
✗ Moderate strain (9.7 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
Score
-23.471
kcal/mol
LE
-0.809
kcal/mol/HA
Fit Quality
-7.73
FQ (Leeson)
HAC
29
heavy atoms
MW
386
Da
LogP
5.42
cLogP
Final rank
2.3660
rank score
Inter norm
-0.827
normalised
Contacts
16
H-bonds 6
Interaction summary
HBD 1
HBA 3
HY 3
PI 4
CLASH 1
Interaction summary
HBD 1
HBA 3
HY 3
PI 4
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.
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 | 3K7O | Contacts | 14 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG137
ARG141
ASN103
HIS102
HIS138
ASP10
CYS69
GLY70
GLY74
HIS11
ILE73
PRO12
SER71
TYR46
| ||
| Current overlap | 13 | Native recall | 0.93 |
| Jaccard | 0.76 | RMSD | - |
| HB strict | 3 | Strict recall | 0.25 |
| HB same residue+role | 3 | HB role recall | 0.33 |
| HB same residue | 3 | HB residue recall | 0.38 |
Protein summary
305 residues
| Protein target | T21 | Atoms | 4646 |
|---|---|---|---|
| Residues | 305 | Chains | 2 |
| Residue summary | ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112 | ||
All stored poses for this docking hit
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.471kcal/mol
Ligand efficiency (LE)
-0.8094kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.726
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
386.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.42
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
9.74kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
80.81kcal/mol
Minimised FF energy
71.08kcal/mol
SASA & burial
✓ computed
SASA (unbound)
669.2Ų
Total solvent-accessible surface area of free ligand
BSA total
434.2Ų
Buried surface area upon binding
BSA apolar
381.5Ų
Hydrophobic contacts buried
BSA polar
52.7Ų
Polar contacts buried
Fraction buried
64.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
87.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2244.8Ų
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
2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
794.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)