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
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
43.5 kcal/mol
Protein clashes
2
Internal clashes
14
Native overlap
contact recall 0.92, Jaccard 0.63
Reason: 14 internal clashes, strain 43.5 kcal/mol
strain ΔE 43.5 kcal/mol
2 protein-contact clashes
14 intramolecular clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Low
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.795 kcal/mol/HA)
✓ Good fit quality (FQ -8.01)
✓ Deep burial (75% SASA buried)
✓ Lipophilic contacts well-matched (95%)
✗ Extreme strain energy (43.5 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (2)
✗ Many internal clashes (14)
Score
-27.810
kcal/mol
LE
-0.795
kcal/mol/HA
Fit Quality
-8.01
FQ (Leeson)
HAC
35
heavy atoms
MW
473
Da
LogP
3.76
cLogP
Final rank
1.3412
rank score
Inter norm
-0.733
normalised
Contacts
18
H-bonds 2
Interaction summary
HBA 2
HY 10
PI 1
CLASH 0
Interaction summary
HBA 2
HY 10
PI 1
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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
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 | 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 | 12 | Native recall | 0.92 |
| Jaccard | 0.63 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 259 | 1.3411997614173343 | -0.733456 | -27.8096 | 2 | 18 | 12 | 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
-27.810kcal/mol
Ligand efficiency (LE)
-0.7946kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.014
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
472.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.76
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
43.54kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
109.33kcal/mol
Minimised FF energy
65.79kcal/mol
SASA & burial
✓ computed
SASA (unbound)
799.7Ų
Total solvent-accessible surface area of free ligand
BSA total
597.4Ų
Buried surface area upon binding
BSA apolar
567.2Ų
Hydrophobic contacts buried
BSA polar
30.2Ų
Polar contacts buried
Fraction buried
74.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
94.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3264.0Ų
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
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1508.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)