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
Promising
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native mixed
SASA done
Strain ΔE
12.3 kcal/mol
Protein clashes
0
Internal clashes
9
Native overlap
contact recall 0.40, Jaccard 0.32, H-bond role recall 0.20
Reason: 9 internal clashes
9 intramolecular clashes
56% of hydrophobic surface appears solvent-exposed (9/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.394
ADMET + ECO + DL
ADMETscore (GDS)
0.415
absorption · distr. · metab.
DLscore
0.424
drug-likeness
P(SAFE)
0.11
GDS classification
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.116 kcal/mol/HA)
✓ Good fit quality (FQ -9.52)
✓ Good H-bonds (3 bonds)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (76%)
✗ Moderate strain (12.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-23.435
kcal/mol
LE
-1.116
kcal/mol/HA
Fit Quality
-9.52
FQ (Leeson)
HAC
21
heavy atoms
MW
292
Da
LogP
3.80
cLogP
Final rank
3.6416
rank score
Inter norm
-1.060
normalised
Contacts
10
H-bonds 3
Interaction summary
HBD 1
HBA 2
HY 4
PI 0
CLASH 0
Interaction summary
HBD 1
HBA 2
HY 4
PI 0
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
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 | 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 | 6 | Native recall | 0.40 |
| Jaccard | 0.32 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 661 | 3.641574267474206 | -1.06004 | -23.4354 | 3 | 10 | 6 | 0.40 | 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
-23.435kcal/mol
Ligand efficiency (LE)
-1.1160kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.519
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
292.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.80
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
58.54kcal/mol
Minimised FF energy
46.20kcal/mol
SASA & burial
✓ computed
SASA (unbound)
494.8Ų
Total solvent-accessible surface area of free ligand
BSA total
388.0Ų
Buried surface area upon binding
BSA apolar
296.7Ų
Hydrophobic contacts buried
BSA polar
91.3Ų
Polar contacts buried
Fraction buried
78.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
76.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2349.3Ų
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
1403.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)