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 but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
6.9 kcal/mol
Protein clashes
0
Internal clashes
9
Native overlap
contact recall 0.71, Jaccard 0.63, H-bond role recall 0.27
Reason: 9 internal clashes
9 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 Low
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (6.9 kcal/mol)
✓ Excellent LE (-1.276 kcal/mol/HA)
✓ Good fit quality (FQ -10.67)
✓ Good H-bonds (5 bonds)
✓ Deep burial (74% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-25.509
kcal/mol
LE
-1.276
kcal/mol/HA
Fit Quality
-10.67
FQ (Leeson)
HAC
20
heavy atoms
MW
263
Da
LogP
3.82
cLogP
Final rank
2.1885
rank score
Inter norm
-1.324
normalised
Contacts
14
H-bonds 7
Interaction summary
HBD 1
HBA 4
HY 3
PI 1
CLASH 0
Interaction summary
HBD 1
HBA 4
HY 3
PI 1
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.
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: strict.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
| Current overlap | 12 | Native recall | 0.71 |
| Jaccard | 0.63 | RMSD | - |
| HB strict | 3 | Strict recall | 0.23 |
| HB same residue+role | 3 | HB role recall | 0.27 |
| HB same residue | 5 | HB residue recall | 0.45 |
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
All stored poses for this docking hit
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-25.509kcal/mol
Ligand efficiency (LE)
-1.2755kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.673
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
20HA
Physicochemical properties
Molecular weight
263.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.82
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
6.88kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
59.77kcal/mol
Minimised FF energy
52.89kcal/mol
SASA & burial
✓ computed
SASA (unbound)
504.2Ų
Total solvent-accessible surface area of free ligand
BSA total
371.7Ų
Buried surface area upon binding
BSA apolar
321.5Ų
Hydrophobic contacts buried
BSA polar
50.2Ų
Polar contacts buried
Fraction buried
73.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
86.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2170.6Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
680.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)