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
Promising
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
18.0 kcal/mol
Protein clashes
0
Internal clashes
9
Native overlap
contact recall 0.92, Jaccard 0.69
Reason: 9 internal clashes
9 intramolecular clashes
EcoTox / ADMET
GDS: SAFE
UL GreenDrugScore ML model
ECOscore
0.225
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.379
ADMET + ECO + DL
ADMETscore (GDS)
0.413
absorption · distr. · metab.
DLscore
0.410
drug-likeness
P(SAFE)
0.57
GDS classification
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Risk
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.692 kcal/mol/HA)
✓ Good fit quality (FQ -6.45)
✓ Good H-bonds (3 bonds)
✓ Deep burial (74% SASA buried)
✓ Lipophilic contacts well-matched (98%)
✗ Moderate strain (18.0 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-18.675
kcal/mol
LE
-0.692
kcal/mol/HA
Fit Quality
-6.45
FQ (Leeson)
HAC
27
heavy atoms
MW
489
Da
LogP
6.55
cLogP
Final rank
2.8099
rank score
Inter norm
-0.856
normalised
Contacts
15
H-bonds 3
Interaction summary
HBD 3
HY 7
PI 1
CLASH 0
Interaction summary
HBD 3
HY 7
PI 1
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
No clash · clashes detected for this pose.
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | 6RB5 | Contacts | 12 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA90
ARG74
GLY85
LEU73
LYS89
MET70
PHE83
PRO212
PRO213
SER86
SER87
VAL88
| ||
| Current overlap | 11 | Native recall | 0.92 |
| Jaccard | 0.69 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
493 residues
| Protein target | T16 | Atoms | 7551 |
|---|---|---|---|
| Residues | 493 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:276; MET:221 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:FAD501
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 662 | 2.809911023608052 | -0.855815 | -18.6747 | 3 | 15 | 11 | 0.92 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-18.675kcal/mol
Ligand efficiency (LE)
-0.6917kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.453
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
489.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
6.55
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.02kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
75.38kcal/mol
Minimised FF energy
57.36kcal/mol
SASA & burial
✓ computed
SASA (unbound)
659.6Ų
Total solvent-accessible surface area of free ligand
BSA total
487.4Ų
Buried surface area upon binding
BSA apolar
476.8Ų
Hydrophobic contacts buried
BSA polar
10.6Ų
Polar contacts buried
Fraction buried
73.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
97.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3231.0Ų
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
4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1491.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)