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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
27.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.88, Jaccard 0.75, H-bond role recall 0.73
Reason: no major geometry red flags detected
1 protein-contact clashes
73% of hydrophobic surface is solvent-exposed (16/22 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
EcoTox / ADMET
GDS: SAFE
UL GreenDrugScore ML model
ECOscore
0.489
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.434
ADMET + ECO + DL
ADMETscore (GDS)
0.415
absorption · distr. · metab.
DLscore
0.437
drug-likeness
P(SAFE)
0.41
GDS classification
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Low
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Good LE (-0.355 kcal/mol/HA)
✓ Good fit quality (FQ -3.52)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (66% SASA buried)
✓ Lipophilic contacts well-matched (64%)
✗ High strain energy (27.8 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-11.712
kcal/mol
LE
-0.355
kcal/mol/HA
Fit Quality
-3.52
FQ (Leeson)
HAC
33
heavy atoms
MW
489
Da
LogP
3.03
cLogP
Final rank
3.9678
rank score
Inter norm
-0.753
normalised
Contacts
18
H-bonds 16
Interaction summary
HBA 10
HY 1
PI 1
CLASH 1
Interaction summary
HBA 10
HY 1
PI 1
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 7.
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 | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
| Current overlap | 15 | Native recall | 0.88 |
| Jaccard | 0.75 | RMSD | - |
| HB strict | 10 | Strict recall | 0.77 |
| HB same residue+role | 8 | HB role recall | 0.73 |
| HB same residue | 9 | HB residue recall | 0.82 |
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 502 | 3.075927174650944 | -0.804721 | -16.4608 | 10 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 471 | 3.967755251037284 | -0.752787 | -11.712 | 16 | 18 | 15 | 0.88 | 0.73 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-11.712kcal/mol
Ligand efficiency (LE)
-0.3549kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-3.521
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
488.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.03
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.79kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-45.13kcal/mol
Minimised FF energy
-72.93kcal/mol
SASA & burial
✓ computed
SASA (unbound)
776.1Ų
Total solvent-accessible surface area of free ligand
BSA total
509.1Ų
Buried surface area upon binding
BSA apolar
323.4Ų
Hydrophobic contacts buried
BSA polar
185.7Ų
Polar contacts buried
Fraction buried
65.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
63.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2282.8Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
700.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)