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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
16.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.56, Jaccard 0.56, H-bond role recall 0.40
Reason: no major geometry red flags detected
2 protein-contact clashes
44% of hydrophobic surface appears solvent-exposed (12/27 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
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 (-0.708 kcal/mol/HA)
✓ Good fit quality (FQ -7.09)
✓ Good burial (61% SASA buried)
✓ Lipophilic contacts well-matched (89%)
✗ Moderate strain (16.9 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (5)
✗ Many internal clashes (18)
Score
-24.082
kcal/mol
LE
-0.708
kcal/mol/HA
Fit Quality
-7.09
FQ (Leeson)
HAC
34
heavy atoms
MW
450
Da
LogP
3.99
cLogP
Final rank
2.0669
rank score
Inter norm
-0.708
normalised
Contacts
10
H-bonds 4
Interaction summary
HBA 2
HY 5
PI 4
CLASH 2
Interaction summary
HBA 2
HY 5
PI 4
CLASH 2
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 | 10 | Native recall | 0.56 |
| Jaccard | 0.56 | RMSD | - |
| HB strict | 2 | Strict recall | 0.40 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 193 | 2.0669487867151144 | -0.707794 | -24.0817 | 4 | 10 | 10 | 0.56 | 0.40 | - | no | Current |
| 152 | 2.4827109946175283 | -0.748302 | -25.5634 | 2 | 12 | 1 | 0.06 | 0.00 | - | no | Open |
| 328 | 3.6421271155514576 | -0.795898 | -23.215 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 240 | 3.9937283194374604 | -0.64754 | -22.852 | 3 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 227 | 4.130368473646712 | -0.63115 | -22.7321 | 4 | 13 | 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
-24.082kcal/mol
Ligand efficiency (LE)
-0.7083kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.087
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
449.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.99
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.88kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
24.64kcal/mol
Minimised FF energy
7.75kcal/mol
SASA & burial
✓ computed
SASA (unbound)
772.8Ų
Total solvent-accessible surface area of free ligand
BSA total
468.4Ų
Buried surface area upon binding
BSA apolar
418.0Ų
Hydrophobic contacts buried
BSA polar
50.4Ų
Polar contacts buried
Fraction buried
60.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
89.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2071.1Ų
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
995.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)