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 medium
Native strong
SASA done
Strain ΔE
33.4 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.82, Jaccard 0.82, H-bond role recall 0.55
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
35% of hydrophobic surface appears solvent-exposed (7/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Risk
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.604 kcal/mol/HA)
✓ Good fit quality (FQ -5.88)
✓ Strong H-bond network (9 bonds)
✓ Good burial (62% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ Very high strain energy (33.4 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-18.724
kcal/mol
LE
-0.604
kcal/mol/HA
Fit Quality
-5.88
FQ (Leeson)
HAC
31
heavy atoms
MW
440
Da
LogP
4.12
cLogP
Final rank
3.6744
rank score
Inter norm
-0.818
normalised
Contacts
14
H-bonds 12
Interaction summary
HBD 1
HBA 8
HY 2
PI 3
CLASH 4
Interaction summary
HBD 1
HBA 8
HY 2
PI 3
CLASH 4
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
| 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 | 14 | Native recall | 0.82 |
| Jaccard | 0.82 | RMSD | - |
| HB strict | 7 | Strict recall | 0.54 |
| HB same residue+role | 6 | HB role recall | 0.55 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 326 | 1.976052764190864 | -1.00846 | -23.2069 | 11 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 436 | 2.3886387933729862 | -0.778811 | -21.3914 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 345 | 2.4886366375193587 | -0.768612 | -23.483 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 361 | 3.29558862971136 | -0.885789 | -19.3017 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 304 | 3.674374803898645 | -0.817688 | -18.7235 | 12 | 14 | 14 | 0.82 | 0.55 | - | no | Current |
| 415 | 4.0683721395725625 | -0.822642 | -22.4877 | 6 | 20 | 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
-18.724kcal/mol
Ligand efficiency (LE)
-0.6040kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.884
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
439.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.12
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
33.35kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
118.69kcal/mol
Minimised FF energy
85.34kcal/mol
SASA & burial
✓ computed
SASA (unbound)
692.3Ų
Total solvent-accessible surface area of free ligand
BSA total
431.6Ų
Buried surface area upon binding
BSA apolar
354.2Ų
Hydrophobic contacts buried
BSA polar
77.4Ų
Polar contacts buried
Fraction buried
62.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
82.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2233.4Ų
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
768.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)