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
Weak
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
23.3 kcal/mol
Protein clashes
2
Internal clashes
6
Native overlap
contact recall 0.59, Jaccard 0.56, H-bond role recall 0.50
Reason: 6 internal clashes
2 protein-contact clashes
6 intramolecular clashes
58% of hydrophobic surface appears solvent-exposed (11/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.224 kcal/mol/HA)
✓ Good fit quality (FQ -11.12)
✓ Good H-bonds (3 bonds)
✓ Deep burial (85% SASA buried)
✓ Lipophilic contacts well-matched (78%)
✗ High strain energy (23.3 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (4)
✗ Many internal clashes (11)
Score
-30.587
kcal/mol
LE
-1.224
kcal/mol/HA
Fit Quality
-11.12
FQ (Leeson)
HAC
25
heavy atoms
MW
348
Da
LogP
4.03
cLogP
Final rank
0.6503
rank score
Inter norm
-1.203
normalised
Contacts
11
H-bonds 7
Interaction summary
HBD 1
HBA 2
HY 4
PI 2
CLASH 6
Interaction summary
HBD 1
HBA 2
HY 4
PI 2
CLASH 6
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
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 | ligand | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG17
GLY225
HIS241
LEU188
LEU226
LEU229
LYS198
MET233
NDP302
PHE113
PRO115
SER111
SER227
TYR191
TYR194
VAL230
ARG287
| ||
| Current overlap | 10 | Native recall | 0.59 |
| Jaccard | 0.56 | RMSD | - |
| HB strict | 3 | Strict recall | 0.43 |
| HB same residue+role | 3 | HB role recall | 0.50 |
| HB same residue | 3 | HB residue recall | 0.60 |
Protein summary
274 residues
| Protein target | T05 | Atoms | 4108 |
|---|---|---|---|
| Residues | 274 | Chains | 2 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 594 | 0.6502502076077687 | -1.20291 | -30.5873 | 7 | 11 | 10 | 0.59 | 0.50 | - | no | Current |
| 615 | 4.03549085634168 | -1.0344 | -18.9968 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 609 | 4.065620103176842 | -1.25853 | -33.0521 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 617 | 4.14741776941596 | -1.19183 | -34.9829 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-30.587kcal/mol
Ligand efficiency (LE)
-1.2235kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.123
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
348.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.03
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
23.31kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
24.76kcal/mol
Minimised FF energy
1.44kcal/mol
SASA & burial
✓ computed
SASA (unbound)
580.8Ų
Total solvent-accessible surface area of free ligand
BSA total
495.4Ų
Buried surface area upon binding
BSA apolar
384.1Ų
Hydrophobic contacts buried
BSA polar
111.3Ų
Polar contacts buried
Fraction buried
85.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
77.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1595.6Ų
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
2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1051.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)