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
10.3 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.69, Jaccard 0.45
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
57% of hydrophobic surface appears solvent-exposed (13/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
vB — Very bioaccumulative (BCF>5000)
Persistent
Yes
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Risk
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.779 kcal/mol/HA)
✓ Good fit quality (FQ -7.44)
✓ Deep burial (75% SASA buried)
✓ Lipophilic contacts well-matched (94%)
✗ Moderate strain (10.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-22.600
kcal/mol
LE
-0.779
kcal/mol/HA
Fit Quality
-7.44
FQ (Leeson)
HAC
29
heavy atoms
MW
513
Da
LogP
6.69
cLogP
Final rank
1.8628
rank score
Inter norm
-0.829
normalised
Contacts
16
H-bonds 1
Interaction summary
HBD 1
HY 7
PI 1
CLASH 4
Interaction summary
HBD 1
HY 7
PI 1
CLASH 4
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.
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 | 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 | 9 | Native recall | 0.69 |
| Jaccard | 0.45 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 666 | 1.813021082317246 | -0.809077 | -20.2061 | 6 | 15 | 0 | 0.00 | - | - | no | Open |
| 672 | 1.8628237530613643 | -0.829186 | -22.6001 | 1 | 16 | 9 | 0.69 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.600kcal/mol
Ligand efficiency (LE)
-0.7793kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.439
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
513.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
6.69
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
69.73kcal/mol
Minimised FF energy
59.42kcal/mol
SASA & burial
✓ computed
SASA (unbound)
695.7Ų
Total solvent-accessible surface area of free ligand
BSA total
522.7Ų
Buried surface area upon binding
BSA apolar
492.6Ų
Hydrophobic contacts buried
BSA polar
30.0Ų
Polar contacts buried
Fraction buried
75.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
94.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3104.8Ų
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
1561.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)