Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
13.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.42, Jaccard 0.42, H-bond role recall 0.60
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.979
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.581
ADMET + ECO + DL
ADMETscore (GDS)
0.553
absorption · distr. · metab.
DLscore
0.392
drug-likeness
P(SAFE)
0.05
GDS classification
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-2.569 kcal/mol/HA)
✓ Good fit quality (FQ -16.22)
✓ Good H-bonds (3 bonds)
✓ Deep burial (94% SASA buried)
✗ Moderate strain (13.9 kcal/mol)
✗ Geometry warnings
Score
-28.260
kcal/mol
LE
-2.569
kcal/mol/HA
Fit Quality
-16.22
FQ (Leeson)
HAC
11
heavy atoms
MW
173
Da
LogP
-0.22
cLogP
Final rank
-0.5562
rank score
Inter norm
-2.469
normalised
Contacts
8
H-bonds 6
Interaction summary
HBD 2
HBA 1
PC 1
HY 3
PI 1
CLASH 1
Interaction summary
HBD 2
HBA 1
PC 1
HY 3
PI 1
CLASH 1
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 | 7PXX | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG17
ASP181
GLY225
HIS241
LEU188
LEU226
LEU229
LYS198
MET233
NDP302
PHE113
PRO115
SER111
SER112
SER227
TYR191
TYR194
VAL230
ARG287
| ||
| Current overlap | 8 | Native recall | 0.42 |
| Jaccard | 0.42 | RMSD | - |
| HB strict | 3 | Strict recall | 0.50 |
| HB same residue+role | 3 | HB role recall | 0.60 |
| HB same residue | 3 | HB residue recall | 0.60 |
Protein summary
308 residues
| Protein target | T04 | Atoms | 4210 |
|---|---|---|---|
| Residues | 308 | Chains | 3 |
| Residue summary | LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108 | ||
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:NDP302
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 332 | -0.5562293205325998 | -2.46908 | -28.26 | 6 | 8 | 8 | 0.42 | 0.60 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-28.260kcal/mol
Ligand efficiency (LE)
-2.5691kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-16.223
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
11HA
Physicochemical properties
Molecular weight
173.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.22
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.86kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-66.33kcal/mol
Minimised FF energy
-80.19kcal/mol
SASA & burial
✓ computed
SASA (unbound)
339.8Ų
Total solvent-accessible surface area of free ligand
BSA total
320.8Ų
Buried surface area upon binding
BSA apolar
178.7Ų
Hydrophobic contacts buried
BSA polar
142.1Ų
Polar contacts buried
Fraction buried
94.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
55.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1347.5Ų
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
2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1021.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)