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
45.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.83, Jaccard 0.79, H-bond role recall 0.40
Reason: strain 45.3 kcal/mol
strain ΔE 45.3 kcal/mol
3 protein-contact clashes
3 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 High
Ames Clear
DILI Low
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.419 kcal/mol/HA)
✓ Good fit quality (FQ -4.34)
✓ Deep burial (67% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ Extreme strain energy (45.3 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (7)
✗ Many internal clashes (17)
Score
-16.327
kcal/mol
LE
-0.419
kcal/mol/HA
Fit Quality
-4.34
FQ (Leeson)
HAC
39
heavy atoms
MW
532
Da
LogP
3.79
cLogP
Final rank
2.4578
rank score
Inter norm
-0.623
normalised
Contacts
16
H-bonds 6
Interaction summary
HBD 1
HBA 1
HY 8
PI 4
CLASH 3
Interaction summary
HBD 1
HBA 1
HY 8
PI 4
CLASH 3
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 | 15 | Native recall | 0.83 |
| Jaccard | 0.79 | RMSD | - |
| HB strict | 2 | Strict recall | 0.40 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 248 | 2.048813667607478 | -0.614374 | -9.73646 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 215 | 2.4577901811693255 | -0.623182 | -16.3266 | 6 | 16 | 15 | 0.83 | 0.40 | - | no | Current |
| 206 | 2.7577601342615625 | -0.827558 | -20.9914 | 7 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 254 | 3.256604468418019 | -0.663495 | -10.5295 | 5 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 275 | 4.777589574511002 | -0.772139 | -25.8389 | 10 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 273 | 5.650594001336309 | -0.575422 | -19.2044 | 8 | 11 | 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
-16.327kcal/mol
Ligand efficiency (LE)
-0.4186kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.344
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
39HA
Physicochemical properties
Molecular weight
531.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.79
Lipinski: ≤ 5
Rotatable bonds
11
Conformational strain (MMFF94s)
Strain energy (ΔE)
45.28kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
129.69kcal/mol
Minimised FF energy
84.40kcal/mol
SASA & burial
✓ computed
SASA (unbound)
855.8Ų
Total solvent-accessible surface area of free ligand
BSA total
574.1Ų
Buried surface area upon binding
BSA apolar
469.2Ų
Hydrophobic contacts buried
BSA polar
104.9Ų
Polar contacts buried
Fraction buried
67.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
81.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2158.5Ų
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
958.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)