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
31.9 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.73, Jaccard 0.55, H-bond role recall 0.60
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
41% of hydrophobic surface appears solvent-exposed (9/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.492 kcal/mol/HA)
✓ Good fit quality (FQ -4.84)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (79% SASA buried)
✓ Lipophilic contacts well-matched (79%)
✗ Very high strain energy (31.9 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (15)
Score
-15.757
kcal/mol
LE
-0.492
kcal/mol/HA
Fit Quality
-4.84
FQ (Leeson)
HAC
32
heavy atoms
MW
431
Da
LogP
3.08
cLogP
Interaction summary
HB 9
HY 11
PI 0
CLASH 4
⚠ Exposure 40%
Interaction summary
HB 9
HY 11
PI 0
CLASH 4
⚠ Exposure 40%
Partial hydrophobic solvent exposure
41% of hydrophobic surface appears solvent-exposed (9/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 22
Buried (contacted) 13
Exposed 9
LogP 3.08
H-bonds 9
Exposed fragments:
phenyl (2/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 4.004 | Score | -15.757 |
|---|---|---|---|
| Inter norm | -0.789 | Intra norm | 0.297 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 9 |
| Artifact reason | geometry warning; 15 clashes; 2 protein clashes; high strain Δ 31.9 | ||
| Residues |
ARG22
ARG342
ASP385
CYS26
GLN341
GLU343
GLU384
LEU25
LEU339
LEU382
PHE284
PRO340
PRO344
SER282
THR21
THR285
| ||
Protein summary
398 residues
| Protein target | T14 | Atoms | 6140 |
|---|---|---|---|
| Residues | 398 | Chains | 1 |
| Residue summary | VAL:592; LEU:513; LYS:484; ARG:432; PHE:420; ILE:418; ASP:349; THR:322; TYR:315; PRO:308; GLU:301; ALA:290; SER:253; GLY:217; ASN:210; GLN:170 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:ORX602
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 1NJJ | Contacts | 15 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG22
ARG242
ARG337
ARG342
ASP243
ASP385
GLN341
GLU384
LEU25
LEU339
LEU382
PRO340
PRO344
SER282
THR241
| ||
| Current overlap | 11 | Native recall | 0.73 |
| Jaccard | 0.55 | RMSD | - |
| HB strict | 2 | Strict recall | 0.33 |
| HB same residue+role | 3 | HB role recall | 0.60 |
| HB same residue | 3 | HB residue recall | 0.60 |
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
All stored poses for this docking hit
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-15.757kcal/mol
Ligand efficiency (LE)
-0.4924kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.842
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
431.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.08
Lipinski: ≤ 5
Rotatable bonds
11
Conformational strain (MMFF94s)
Strain energy (ΔE)
31.91kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
100.47kcal/mol
Minimised FF energy
68.56kcal/mol
SASA & burial
✓ computed
SASA (unbound)
732.6Ų
Total solvent-accessible surface area of free ligand
BSA total
580.7Ų
Buried surface area upon binding
BSA apolar
458.6Ų
Hydrophobic contacts buried
BSA polar
122.1Ų
Polar contacts buried
Fraction buried
79.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
79.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2558.8Ų
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
3349.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1384.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)