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 high
Native strong
SASA done
Strain ΔE
21.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.67, Jaccard 0.55, H-bond role recall 0.60
Reason: no major geometry red flags detected
2 protein-contact 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 Medium
Ames Clear
DILI Low
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.756 kcal/mol/HA)
✓ Good fit quality (FQ -7.22)
✓ Good H-bonds (3 bonds)
✓ Deep burial (75% SASA buried)
✓ Lipophilic contacts well-matched (84%)
✗ High strain energy (21.9 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-21.935
kcal/mol
LE
-0.756
kcal/mol/HA
Fit Quality
-7.22
FQ (Leeson)
HAC
29
heavy atoms
MW
390
Da
LogP
3.74
cLogP
Final rank
2.7777
rank score
Inter norm
-0.831
normalised
Contacts
16
H-bonds 5
Interaction summary
HBD 1
HBA 2
PC 1
HY 7
PI 5
CLASH 2
Interaction summary
HBD 1
HBA 2
PC 1
HY 7
PI 5
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
PC · Polar contacts (possible, no H geometry)
HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.
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 | 12 | Native recall | 0.67 |
| Jaccard | 0.55 | RMSD | - |
| HB strict | 3 | Strict recall | 0.60 |
| HB same residue+role | 3 | HB role recall | 0.60 |
| HB same residue | 3 | HB residue recall | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 463 | 2.360395556186281 | -0.731189 | -20.1388 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 420 | 2.7777318781992535 | -0.830633 | -21.9353 | 5 | 16 | 12 | 0.67 | 0.60 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.935kcal/mol
Ligand efficiency (LE)
-0.7564kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.220
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
390.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.74
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.92kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
77.48kcal/mol
Minimised FF energy
55.56kcal/mol
SASA & burial
✓ computed
SASA (unbound)
727.6Ų
Total solvent-accessible surface area of free ligand
BSA total
544.7Ų
Buried surface area upon binding
BSA apolar
458.6Ų
Hydrophobic contacts buried
BSA polar
86.1Ų
Polar contacts buried
Fraction buried
74.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
84.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2039.4Ų
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
967.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)