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
63.5 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.92, Jaccard 0.63
Reason: strain 63.5 kcal/mol
strain ΔE 63.5 kcal/mol
4 protein-contact clashes
4 intramolecular clashes
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.
Not B (BCF≤2000)
Persistent
Yes
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Risk
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Good LE (-0.326 kcal/mol/HA)
✓ Good fit quality (FQ -3.36)
✓ Deep burial (72% SASA buried)
✓ Lipophilic contacts well-matched (76%)
✗ Extreme strain energy (63.5 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-12.383
kcal/mol
LE
-0.326
kcal/mol/HA
Fit Quality
-3.36
FQ (Leeson)
HAC
38
heavy atoms
MW
553
Da
LogP
5.30
cLogP
Final rank
2.6121
rank score
Inter norm
-0.623
normalised
Contacts
18
H-bonds 3
Interaction summary
HBA 2
HY 9
PI 1
CLASH 4
Interaction summary
HBA 2
HY 9
PI 1
CLASH 4
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
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 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 376 | 2.38538977685145 | -0.748088 | -29.5979 | 8 | 14 | 0 | 0.00 | - | - | no | Open |
| 410 | 2.531002620908655 | -0.839942 | -30.6602 | 9 | 15 | 0 | 0.00 | - | - | no | Open |
| 507 | 2.6120830374456596 | -0.623331 | -12.3829 | 3 | 18 | 12 | 0.92 | - | - | no | Current |
| 437 | 2.794037718136994 | -0.604459 | -17.8959 | 3 | 19 | 0 | 0.00 | - | - | no | Open |
| 488 | 2.9134037039057636 | -0.631802 | -20.1678 | 2 | 18 | 0 | 0.00 | - | - | no | Open |
| 397 | 3.0484229827099503 | -0.655948 | -18.9257 | 3 | 13 | 0 | 0.00 | - | - | no | Open |
| 405 | 3.297389648705711 | -0.985362 | -27.5835 | 12 | 21 | 0 | 0.00 | - | - | no | Open |
| 412 | 4.086860697814478 | -0.610123 | -15.4834 | 6 | 14 | 0 | 0.00 | - | - | no | Open |
| 428 | 4.3700864456086075 | -0.792431 | -28.084 | 9 | 18 | 0 | 0.00 | - | - | no | Open |
| 397 | 4.945488414768248 | -0.750799 | -21.5195 | 9 | 20 | 0 | 0.00 | - | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-12.383kcal/mol
Ligand efficiency (LE)
-0.3259kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-3.359
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
38HA
Physicochemical properties
Molecular weight
552.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.30
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
63.51kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
82.09kcal/mol
Minimised FF energy
18.58kcal/mol
SASA & burial
✓ computed
SASA (unbound)
859.0Ų
Total solvent-accessible surface area of free ligand
BSA total
617.3Ų
Buried surface area upon binding
BSA apolar
468.4Ų
Hydrophobic contacts buried
BSA polar
149.0Ų
Polar contacts buried
Fraction buried
71.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
75.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3118.0Ų
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
1558.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)