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 medium
Native weak
SASA done
Strain ΔE
10.6 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.22, Jaccard 0.15, H-bond role recall 0.00
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.389
ADMET + ECO + DL
ADMETscore (GDS)
0.394
absorption · distr. · metab.
DLscore
0.443
drug-likeness
P(SAFE)
0.47
GDS classification
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.232 kcal/mol/HA)
✓ Good fit quality (FQ -11.20)
✓ Good H-bonds (4 bonds)
✓ Deep burial (93% SASA buried)
✓ Lipophilic contacts well-matched (84%)
✗ Moderate strain (10.6 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-30.805
kcal/mol
LE
-1.232
kcal/mol/HA
Fit Quality
-11.20
FQ (Leeson)
HAC
25
heavy atoms
MW
348
Da
LogP
3.37
cLogP
Final rank
1.7118
rank score
Inter norm
-1.244
normalised
Contacts
18
H-bonds 6
Interaction summary
HBA 4
PC 1
HY 7
PI 3
CLASH 3
Interaction summary
HBA 4
PC 1
HY 7
PI 3
CLASH 3
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
PC · Polar contacts (possible, no H geometry)
HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
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 | 2WOV | Contacts | 27 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA284
ALA365
ARG222
ARG228
ARG287
ASN223
ASN254
GLN165
GLU202
GLY195
GLY196
GLY197
GLY286
ILE199
ILE285
LEU227
LEU334
LYS60
MET333
NDP800
PHE198
PHE367
PRO167
SER200
TYR221
VAL194
VAL366
| ||
| Current overlap | 6 | Native recall | 0.22 |
| Jaccard | 0.15 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
Protein summary
493 residues
| Protein target | T19 | Atoms | 7541 |
|---|---|---|---|
| Residues | 493 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:330; TYR:294; ASP:264; MET:221 | ||
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
C:NDP800
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 395 | 1.7117608890493863 | -1.2443 | -30.8048 | 6 | 18 | 6 | 0.22 | 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
-30.805kcal/mol
Ligand efficiency (LE)
-1.2322kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.202
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
348.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.37
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.64kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-35.00kcal/mol
Minimised FF energy
-45.64kcal/mol
SASA & burial
✓ computed
SASA (unbound)
608.3Ų
Total solvent-accessible surface area of free ligand
BSA total
566.2Ų
Buried surface area upon binding
BSA apolar
477.0Ų
Hydrophobic contacts buried
BSA polar
89.2Ų
Polar contacts buried
Fraction buried
93.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
84.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3118.6Ų
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
4064.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1464.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)