Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
19.1 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.89, Jaccard 0.84, H-bond role recall 0.20
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
48% of hydrophobic surface appears solvent-exposed (12/25 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.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Risk
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.695 kcal/mol/HA)
✓ Good fit quality (FQ -6.89)
✓ Good H-bonds (3 bonds)
✓ Deep burial (70% SASA buried)
✓ Lipophilic contacts well-matched (68%)
✗ Moderate strain (19.1 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-22.933
kcal/mol
LE
-0.695
kcal/mol/HA
Fit Quality
-6.89
FQ (Leeson)
HAC
33
heavy atoms
MW
475
Da
LogP
4.89
cLogP
Final rank
3.6475
rank score
Inter norm
-0.738
normalised
Contacts
17
H-bonds 4
Interaction summary
HBA 3
HY 10
PI 4
CLASH 4
Interaction summary
HBA 3
HY 10
PI 4
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 | 5OL0 | Contacts | 18 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASN193
GLN220
GLU192
GLY191
HIS144
HIS222
ILE126
LEU194
LEU226
PHE189
PHE190
PHE199
PHE74
PRO223
THR71
VAL187
VAL188
VAL221
| ||
| Current overlap | 16 | Native recall | 0.89 |
| Jaccard | 0.84 | RMSD | - |
| HB strict | 1 | Strict recall | 0.20 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 2 | HB residue recall | 0.50 |
Protein summary
287 residues
| Protein target | T11 | Atoms | 4391 |
|---|---|---|---|
| Residues | 287 | Chains | 1 |
| Residue summary | LEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 495 | 0.7636299668614087 | -0.944298 | -31.6224 | 5 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 547 | 1.3092080501017846 | -0.748973 | -24.4712 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 568 | 2.1136660153511535 | -0.774735 | -23.372 | 2 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 508 | 2.363635055852463 | -0.896611 | -27.6232 | 10 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 506 | 2.512933131032401 | -0.972941 | -29.8517 | 9 | 26 | 0 | 0.00 | 0.00 | - | no | Open |
| 547 | 2.7275152541986074 | -0.63594 | -20.531 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 530 | 3.647484580817899 | -0.738297 | -22.9327 | 4 | 17 | 16 | 0.89 | 0.20 | - | no | Current |
| 517 | 3.7491718068183464 | -0.73996 | -23.338 | 12 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 555 | 4.578227095484919 | -0.730577 | -20.9774 | 4 | 14 | 0 | 0.00 | 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
-22.933kcal/mol
Ligand efficiency (LE)
-0.6949kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.895
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
474.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.89
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
90.21kcal/mol
Minimised FF energy
71.16kcal/mol
SASA & burial
✓ computed
SASA (unbound)
806.7Ų
Total solvent-accessible surface area of free ligand
BSA total
560.4Ų
Buried surface area upon binding
BSA apolar
379.6Ų
Hydrophobic contacts buried
BSA polar
180.8Ų
Polar contacts buried
Fraction buried
69.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
67.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2014.7Ų
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
2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
972.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)