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
62.4 kcal/mol
Protein clashes
0
Internal clashes
19
Native overlap
contact recall 0.61, Jaccard 0.58, H-bond role recall 0.40
Reason: 19 internal clashes, strain 62.4 kcal/mol
strain ΔE 62.4 kcal/mol
19 intramolecular clashes
61% of hydrophobic surface is solvent-exposed (30/49 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
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.
vB — Very bioaccumulative (BCF>5000)
Persistent
Yes
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Risk
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.559 kcal/mol/HA)
✓ Good fit quality (FQ -6.40)
✓ Good H-bonds (4 bonds)
✓ Good burial (47% SASA buried)
✓ Lipophilic contacts well-matched (83%)
✗ Extreme strain energy (62.4 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (19)
Score
-34.636
kcal/mol
LE
-0.559
kcal/mol/HA
Fit Quality
-6.40
FQ (Leeson)
HAC
62
heavy atoms
MW
852
Da
LogP
9.35
cLogP
Final rank
3.7266
rank score
Inter norm
-0.386
normalised
Contacts
12
H-bonds 8
Interaction summary
HBD 1
HBA 3
HY 4
PI 1
CLASH 0
Interaction summary
HBD 1
HBA 3
HY 4
PI 1
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
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 | 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 | 11 | Native recall | 0.61 |
| Jaccard | 0.58 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 218 | 3.3200539928894 | -0.339102 | -29.8591 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 180 | 3.726631731152153 | -0.385691 | -34.6355 | 8 | 12 | 11 | 0.61 | 0.40 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-34.636kcal/mol
Ligand efficiency (LE)
-0.5586kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.397
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
62HA
Physicochemical properties
Molecular weight
852.1Da
Lipinski: ≤ 500 Da
LogP (cLogP)
9.35
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
62.38kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
234.18kcal/mol
Minimised FF energy
171.80kcal/mol
SASA & burial
✓ computed
SASA (unbound)
1143.1Ų
Total solvent-accessible surface area of free ligand
BSA total
541.8Ų
Buried surface area upon binding
BSA apolar
448.0Ų
Hydrophobic contacts buried
BSA polar
93.8Ų
Polar contacts buried
Fraction buried
47.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
82.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2365.3Ų
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
1015.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)