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
14.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.69, Jaccard 0.50
Reason: no major geometry red flags detected
2 protein-contact clashes
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.490
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.377
ADMET + ECO + DL
ADMETscore (GDS)
0.247
absorption · distr. · metab.
DLscore
0.537
drug-likeness
P(SAFE)
0.36
GDS classification
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.903 kcal/mol/HA)
✓ Good fit quality (FQ -8.32)
✓ Good H-bonds (3 bonds)
✓ Deep burial (72% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ Moderate strain (14.6 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-23.485
kcal/mol
LE
-0.903
kcal/mol/HA
Fit Quality
-8.32
FQ (Leeson)
HAC
26
heavy atoms
MW
418
Da
LogP
2.94
cLogP
Final rank
3.4161
rank score
Inter norm
-0.885
normalised
Contacts
14
H-bonds 5
Interaction summary
HBD 2
HBA 1
HY 7
PI 3
CLASH 2
Interaction summary
HBD 2
HBA 1
HY 7
PI 3
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.
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 | 6RB5 | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASP116
GLU18
GLY112
ILE106
LEU17
MET113
SER109
THR117
THR335
TRP21
TYR110
VAL53
VAL58
| ||
| Current overlap | 9 | Native recall | 0.69 |
| Jaccard | 0.50 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
493 residues
| Protein target | T18 | Atoms | 7550 |
|---|---|---|---|
| Residues | 493 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:276; MET:221 | ||
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:FAD501
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 122 | 0.7331757568702115 | -1.00918 | -22.7183 | 7 | 19 | 0 | 0.00 | - | - | no | Open |
| 90 | 1.6194798251944498 | -1.01296 | -22.4014 | 6 | 18 | 0 | 0.00 | - | - | no | Open |
| 132 | 1.670863830830317 | -1.10523 | -25.4802 | 7 | 18 | 0 | 0.00 | - | - | no | Open |
| 100 | 2.517378187875639 | -0.929136 | -21.5773 | 1 | 19 | 0 | 0.00 | - | - | no | Open |
| 72 | 2.713581071151221 | -1.05766 | -30.1879 | 9 | 19 | 0 | 0.00 | - | - | no | Open |
| 55 | 3.148867339265658 | -0.937072 | -19.8681 | 12 | 13 | 0 | 0.00 | - | - | no | Open |
| 103 | 3.4160997226914005 | -0.88483 | -23.485 | 5 | 14 | 9 | 0.69 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.485kcal/mol
Ligand efficiency (LE)
-0.9033kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.322
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
418.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.94
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.61kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-64.86kcal/mol
Minimised FF energy
-79.46kcal/mol
SASA & burial
✓ computed
SASA (unbound)
582.9Ų
Total solvent-accessible surface area of free ligand
BSA total
420.6Ų
Buried surface area upon binding
BSA apolar
338.6Ų
Hydrophobic contacts buried
BSA polar
82.0Ų
Polar contacts buried
Fraction buried
72.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3073.3Ų
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
4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1490.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)