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 and worth follow-up
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
13.2 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.62, Jaccard 0.47
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.930 kcal/mol/HA)
✓ Good fit quality (FQ -8.68)
✓ Deep burial (69% SASA buried)
✓ Lipophilic contacts well-matched (100%)
✗ Moderate strain (13.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-25.106
kcal/mol
LE
-0.930
kcal/mol/HA
Fit Quality
-8.68
FQ (Leeson)
HAC
27
heavy atoms
MW
383
Da
LogP
2.61
cLogP
Final rank
3.0529
rank score
Inter norm
-0.919
normalised
Contacts
12
H-bonds 2
Interaction summary
HBD 2
HY 5
PI 0
CLASH 4
Interaction summary
HBD 2
HY 5
PI 0
CLASH 4
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| 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 | 8 | Native recall | 0.62 |
| Jaccard | 0.47 | 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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 287 | 1.296021713865192 | -0.843217 | -21.2523 | 2 | 13 | 0 | 0.00 | - | - | no | Open |
| 292 | 3.0529018572286986 | -0.918974 | -25.106 | 2 | 12 | 8 | 0.62 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-25.106kcal/mol
Ligand efficiency (LE)
-0.9299kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.675
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
383.0Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.61
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.22kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
178.99kcal/mol
Minimised FF energy
165.77kcal/mol
SASA & burial
✓ computed
SASA (unbound)
639.2Ų
Total solvent-accessible surface area of free ligand
BSA total
439.4Ų
Buried surface area upon binding
BSA apolar
439.4Ų
Hydrophobic contacts buried
BSA polar
0.0Ų
Polar contacts buried
Fraction buried
68.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
100.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3076.8Ų
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
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1567.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)