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
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
15.9 kcal/mol
Protein clashes
10
Internal clashes
10
Native overlap
contact recall 0.88, Jaccard 0.83, H-bond role recall 0.45
Reason: 10 protein-contact clashes, 10 internal clashes
10 protein-contact clashes
10 intramolecular clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.759 kcal/mol/HA)
✓ Good fit quality (FQ -6.90)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (74% SASA buried)
✓ Lipophilic contacts well-matched (66%)
✗ Moderate strain (15.9 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (10)
Score
-18.977
kcal/mol
LE
-0.759
kcal/mol/HA
Fit Quality
-6.90
FQ (Leeson)
HAC
25
heavy atoms
MW
352
Da
LogP
2.97
cLogP
Final rank
5.6845
rank score
Inter norm
-0.970
normalised
Contacts
16
H-bonds 15
Interaction summary
HBD 1
HBA 9
HY 2
PI 2
CLASH 10
Interaction summary
HBD 1
HBA 9
HY 2
PI 2
CLASH 10
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.
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 | 0.83 | RMSD | - |
| HB strict | 6 | Strict recall | 0.46 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| HB same residue | 7 | HB residue recall | 0.64 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 595 | 0.6665234117553193 | -0.961165 | -24.027 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 593 | 2.1887950669243406 | -1.27119 | -30.5605 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 583 | 2.5798050194286692 | -0.983265 | -22.06 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 584 | 4.324067099369434 | -1.16103 | -27.5531 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 596 | 5.684549967816824 | -0.970403 | -18.9775 | 15 | 16 | 15 | 0.88 | 0.45 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-18.977kcal/mol
Ligand efficiency (LE)
-0.7591kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.901
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
352.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.97
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
15.92kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
17.41kcal/mol
Minimised FF energy
1.50kcal/mol
SASA & burial
✓ computed
SASA (unbound)
579.2Ų
Total solvent-accessible surface area of free ligand
BSA total
427.0Ų
Buried surface area upon binding
BSA apolar
280.3Ų
Hydrophobic contacts buried
BSA polar
146.7Ų
Polar contacts buried
Fraction buried
73.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
65.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2143.3Ų
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
682.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)