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
11.2 kcal/mol
Protein clashes
0
Internal clashes
9
Native overlap
contact recall 0.47, Jaccard 0.33, H-bond role recall 0.20
Reason: 9 internal clashes
9 intramolecular clashes
47% of hydrophobic surface appears solvent-exposed (9/19 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)
0.387
ADMET + ECO + DL
ADMETscore (GDS)
0.392
absorption · distr. · metab.
DLscore
0.441
drug-likeness
P(SAFE)
0.15
GDS classification
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.904 kcal/mol/HA)
✓ Good fit quality (FQ -8.33)
✓ Good H-bonds (3 bonds)
✓ Deep burial (81% SASA buried)
✓ Lipophilic contacts well-matched (75%)
✗ Moderate strain (11.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-23.497
kcal/mol
LE
-0.904
kcal/mol/HA
Fit Quality
-8.33
FQ (Leeson)
HAC
26
heavy atoms
MW
367
Da
LogP
3.99
cLogP
Final rank
1.8577
rank score
Inter norm
-0.845
normalised
Contacts
13
H-bonds 5
Interaction summary
HBA 3
HY 3
PI 0
CLASH 0
Interaction summary
HBA 3
HY 3
PI 0
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
| 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 | 7 | Native recall | 0.47 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 513 | 1.8577069156094632 | -0.845489 | -23.4969 | 5 | 13 | 7 | 0.47 | 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
-23.497kcal/mol
Ligand efficiency (LE)
-0.9037kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.326
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
366.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.99
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
11.25kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
39.77kcal/mol
Minimised FF energy
28.53kcal/mol
SASA & burial
✓ computed
SASA (unbound)
578.8Ų
Total solvent-accessible surface area of free ligand
BSA total
466.3Ų
Buried surface area upon binding
BSA apolar
348.8Ų
Hydrophobic contacts buried
BSA polar
117.6Ų
Polar contacts buried
Fraction buried
80.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
74.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2399.0Ų
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
1410.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)