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
19.5 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.63, Jaccard 0.48, H-bond role recall 0.29
Reason: no major geometry red flags detected
2 protein-contact clashes
50% of hydrophobic surface appears solvent-exposed (13/26 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
GDS: SAFE
UL GreenDrugScore ML model
ECOscore
0.225
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.431
ADMET + ECO + DL
ADMETscore (GDS)
0.498
absorption · distr. · metab.
DLscore
0.435
drug-likeness
P(SAFE)
0.80
GDS classification
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Risk
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.772 kcal/mol/HA)
✓ Good fit quality (FQ -7.66)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (81% SASA buried)
✓ Lipophilic contacts well-matched (79%)
✗ Moderate strain (19.5 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
Score
-25.474
kcal/mol
LE
-0.772
kcal/mol/HA
Fit Quality
-7.66
FQ (Leeson)
HAC
33
heavy atoms
MW
454
Da
LogP
4.80
cLogP
Final rank
5.2781
rank score
Inter norm
-0.881
normalised
Contacts
18
H-bonds 10
Interaction summary
HBD 1
HBA 6
HY 4
PI 2
CLASH 2
Interaction summary
HBD 1
HBA 6
HY 4
PI 2
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.
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 | 1F3T | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA111
ALA67
ARG154
ARG277
ASP332
ASP88
CYS70
GLU274
GLY236
GLY237
GLY276
HIS197
LYS69
PHE238
PRO275
SER200
TYR278
TYR331
TYR389
| ||
| Current overlap | 12 | Native recall | 0.63 |
| Jaccard | 0.48 | RMSD | - |
| HB strict | 3 | Strict recall | 0.33 |
| HB same residue+role | 2 | HB role recall | 0.29 |
| HB same residue | 2 | HB residue recall | 0.29 |
Protein summary
411 residues
| Protein target | T13 | Atoms | 6340 |
|---|---|---|---|
| Residues | 411 | Chains | 1 |
| Residue summary | VAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 257 | 1.4920287375308006 | -0.944617 | -23.8107 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 251 | 2.6766618478585213 | -0.788192 | -19.5632 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 384 | 2.841947707759492 | -0.722835 | -22.3314 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 227 | 3.5547341151590794 | -0.929113 | -28.3877 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 309 | 3.786488279726842 | -0.56847 | -15.7779 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 212 | 4.583895943610404 | -0.862298 | -25.2616 | 8 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 189 | 5.2780681559421225 | -0.881399 | -25.4739 | 10 | 18 | 12 | 0.63 | 0.29 | - | no | Current |
| 226 | 5.73927763117588 | -0.991721 | -27.141 | 12 | 26 | 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
-25.474kcal/mol
Ligand efficiency (LE)
-0.7719kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.659
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
453.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.80
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.50kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
60.36kcal/mol
Minimised FF energy
40.86kcal/mol
SASA & burial
✓ computed
SASA (unbound)
708.0Ų
Total solvent-accessible surface area of free ligand
BSA total
573.5Ų
Buried surface area upon binding
BSA apolar
452.2Ų
Hydrophobic contacts buried
BSA polar
121.3Ų
Polar contacts buried
Fraction buried
81.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
78.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2652.3Ų
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
3461.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1390.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)