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
Promising but geometrically suspicious
Binding strong
Geometry low
Native mixed
SASA done
Strain ΔE
33.6 kcal/mol
Protein clashes
11
Internal clashes
11
Native overlap
contact recall 0.53, Jaccard 0.33, H-bond role recall 0.20
Reason: 11 protein-contact clashes, 11 internal clashes
11 protein-contact clashes
11 intramolecular clashes
56% of hydrophobic surface appears solvent-exposed (15/27 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 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 (-0.524 kcal/mol/HA)
✓ Good fit quality (FQ -5.28)
✓ Good H-bonds (4 bonds)
✓ Deep burial (76% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ Very high strain energy (33.6 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
Score
-18.331
kcal/mol
LE
-0.524
kcal/mol/HA
Fit Quality
-5.28
FQ (Leeson)
HAC
35
heavy atoms
MW
503
Da
LogP
2.43
cLogP
Final rank
6.1781
rank score
Inter norm
-0.658
normalised
Contacts
17
H-bonds 8
Interaction summary
HBD 1
HBA 3
HY 4
PI 0
CLASH 11
Interaction summary
HBD 1
HBA 3
HY 4
PI 0
CLASH 11
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
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 | 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 | 8 | Native recall | 0.53 |
| Jaccard | 0.33 | RMSD | - |
| HB strict | 1 | Strict recall | 0.17 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.20 |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 319 | 2.6975914816310187 | -0.730471 | -21.6464 | 2 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 283 | 3.0032633616001716 | -0.679398 | -20.8205 | 5 | 24 | 0 | 0.00 | 0.00 | - | no | Open |
| 379 | 3.3715312613135215 | -0.712779 | -20.093 | 5 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 242 | 3.712098901868518 | -0.710593 | -20.5436 | 3 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 282 | 6.178120509243062 | -0.658338 | -18.331 | 8 | 17 | 8 | 0.53 | 0.20 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-18.331kcal/mol
Ligand efficiency (LE)
-0.5237kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.283
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
502.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.43
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
33.63kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
95.37kcal/mol
Minimised FF energy
61.74kcal/mol
SASA & burial
✓ computed
SASA (unbound)
836.8Ų
Total solvent-accessible surface area of free ligand
BSA total
638.7Ų
Buried surface area upon binding
BSA apolar
549.7Ų
Hydrophobic contacts buried
BSA polar
89.0Ų
Polar contacts buried
Fraction buried
76.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
86.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2705.3Ų
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
3349.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1389.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)