Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
SASA cached
Promising and worth follow-up
Binding weak
Geometry high
Native strong
SASA done
Strain ΔE
6.3 kcal/mol
Protein clashes
0
Internal clashes
0
Native overlap
contact recall 1.00, Jaccard 1.00
Reason: no major geometry red flags detected
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (6.3 kcal/mol)
✓ Deep burial (69% SASA buried)
✓ Lipophilic contacts well-matched (91%)
✗ No H-bonds detected
HAC
18
heavy atoms
MW
248
Da
LogP
0.99
cLogP
Interaction summary
HB 0
HY 11
PI 0
CLASH 0
Interaction summary
HB 0
HY 11
PI 0
CLASH 0
HB · H-bonds
No hb · h-bonds detected for this pose.
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.
| Final rank | - | Score | - |
|---|---|---|---|
| Inter norm | - | Intra norm | - |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 0 |
| Artifact reason | Native reference ligand | ||
| Residues |
ALA209
ARG74
ASN208
GLY214
GLY215
GLY85
LEU73
LYS211
MET70
PHE83
PRO212
PRO213
VAL88
| ||
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 | 13 | Native recall | 1.00 |
| Jaccard | 1.00 | RMSD | 0.00 Å |
| 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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| - ★ Native | - | - | - | 0 | 13 | 13 | 1.00 | - | 0.00 Å | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Heavy atom count
18HA
Physicochemical properties
Molecular weight
248.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.99
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
6.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
101.79kcal/mol
Minimised FF energy
95.46kcal/mol
SASA & burial
✓ computed
SASA (unbound)
506.8Ų
Total solvent-accessible surface area of free ligand
BSA total
351.4Ų
Buried surface area upon binding
BSA apolar
320.1Ų
Hydrophobic contacts buried
BSA polar
31.3Ų
Polar contacts buried
Fraction buried
69.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
91.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2948.2Ų
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
1518.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)