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 and worth follow-up
Binding strong
Geometry high
Native mixed
SASA done
Strain ΔE
14.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.47, Jaccard 0.37, H-bond role recall 0.00
Reason: no major geometry red flags detected
1 protein-contact clashes
37% of hydrophobic surface appears solvent-exposed (7/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
GDS: SAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.352
ADMET + ECO + DL
ADMETscore (GDS)
0.311
absorption · distr. · metab.
DLscore
0.466
drug-likeness
P(SAFE)
0.60
GDS classification
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.978 kcal/mol/HA)
✓ Good fit quality (FQ -8.63)
✓ Good H-bonds (4 bonds)
✓ Deep burial (74% SASA buried)
✓ Lipophilic contacts well-matched (79%)
✗ Moderate strain (14.4 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-22.486
kcal/mol
LE
-0.978
kcal/mol/HA
Fit Quality
-8.63
FQ (Leeson)
HAC
23
heavy atoms
MW
302
Da
LogP
4.09
cLogP
Final rank
1.7361
rank score
Inter norm
-0.977
normalised
Contacts
11
H-bonds 4
Interaction summary
HBD 1
HBA 3
HY 3
PI 0
CLASH 1
Interaction summary
HBD 1
HBA 3
HY 3
PI 0
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: 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 | 0.37 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 71 | 1.7360566590974287 | -0.976782 | -22.4859 | 4 | 11 | 7 | 0.47 | 0.00 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.486kcal/mol
Ligand efficiency (LE)
-0.9776kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.629
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
302.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.09
Lipinski: ≤ 5
Rotatable bonds
2
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.45kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
74.48kcal/mol
Minimised FF energy
60.03kcal/mol
SASA & burial
✓ computed
SASA (unbound)
555.7Ų
Total solvent-accessible surface area of free ligand
BSA total
410.0Ų
Buried surface area upon binding
BSA apolar
323.3Ų
Hydrophobic contacts buried
BSA polar
86.7Ų
Polar contacts buried
Fraction buried
73.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
78.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2411.0Ų
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
1405.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)