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
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
20.7 kcal/mol
Protein clashes
0
Internal clashes
13
Native overlap
contact recall 0.77, Jaccard 0.59
Reason: 13 internal clashes
13 intramolecular clashes
EcoTox / ADMET
GDS: SAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.316
ADMET + ECO + DL
ADMETscore (GDS)
0.269
absorption · distr. · metab.
DLscore
0.419
drug-likeness
P(SAFE)
0.52
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 (-0.689 kcal/mol/HA)
✓ Good fit quality (FQ -6.89)
✓ Deep burial (76% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ High strain energy (20.7 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
Score
-23.411
kcal/mol
LE
-0.689
kcal/mol/HA
Fit Quality
-6.89
FQ (Leeson)
HAC
34
heavy atoms
MW
476
Da
LogP
4.58
cLogP
Final rank
2.9704
rank score
Inter norm
-0.693
normalised
Contacts
14
H-bonds 2
Interaction summary
HBD 1
HBA 1
HY 8
PI 0
CLASH 0
Interaction summary
HBD 1
HBA 1
HY 8
PI 0
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
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: strict.
| Name | 9IFF | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA209
ARG74
ASN208
GLY214
GLY215
GLY85
LEU73
LYS211
MET70
PHE83
PRO212
PRO213
VAL88
| ||
| Current overlap | 10 | Native recall | 0.77 |
| Jaccard | 0.59 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
489 residues
| Protein target | T15 | Atoms | 7420 |
|---|---|---|---|
| Residues | 489 | 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:264; MET:204 | ||
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
-23.411kcal/mol
Ligand efficiency (LE)
-0.6886kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.890
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
475.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.58
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.69kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
98.24kcal/mol
Minimised FF energy
77.55kcal/mol
SASA & burial
✓ computed
SASA (unbound)
736.1Ų
Total solvent-accessible surface area of free ligand
BSA total
556.5Ų
Buried surface area upon binding
BSA apolar
455.4Ų
Hydrophobic contacts buried
BSA polar
101.2Ų
Polar contacts buried
Fraction buried
75.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
81.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3058.5Ų
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
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1551.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)