Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
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Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Good LE (-0.387 kcal/mol/HA)
✓ Good fit quality (FQ -4.29)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (83.1 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-20.120
kcal/mol
LE
-0.387
kcal/mol/HA
Fit Quality
-4.29
FQ (Leeson)
HAC
52
heavy atoms
MW
706
Da
LogP
-0.94
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 83.1 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 1
Clashes 12
Severe clashes 1
⚠ Hydrophobic exposure 35%
Partial hydrophobic solvent exposure
35% of hydrophobic surface appears solvent-exposed (14/40 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 40
Buried (contacted) 26
Exposed 14
LogP -0.94
H-bonds 3
Exposed fragments:
phenyl (8/12 atoms exposed)phenyl (5/6 atoms exposed)aliphatic chain/group (3 atoms exposed)
| Final rank | 11.535074476388404 | Score | -20.1202 |
|---|---|---|---|
| Inter norm | -0.515536 | Intra norm | 0.12861 |
| Top1000 | no | Excluded | yes |
| Contacts | 13 | H-bonds | 3 |
| Artifact reason | excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 71.1 | ||
| Residues | A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR54;A:VAL87 | ||
Protein summary
225 residues
| Protein target | T03 | Atoms | 3428 |
|---|---|---|---|
| Residues | 225 | Chains | 2 |
| Residue summary | LEU:380; ARG:360; VAL:272; LYS:264; ALA:240; GLU:240; PRO:224; PHE:180; THR:154; ILE:152; SER:132; TYR:126; GLN:119; ASN:98; GLY:84; NDP:74 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 3CL9 | Contacts | 20 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 9 |
| IFP residues | A:ALA32; A:ARG97; A:ASP52; A:ILE45; A:LEU94; A:LYS57; A:MET53; A:NDP301; A:PHE56; A:PHE91; A:PRO88; A:SER86; A:THR180; A:THR54; A:THR83; A:TYR162; A:VAL156; A:VAL30; A:VAL31; A:VAL87 | ||
| Current overlap | 11 | Native recall | 0.55 |
| Jaccard | 0.50 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
Hydrophobic contacts
Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB role recall | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 462 | 7.9481244218487515 | -0.437474 | -19.6678 | 5 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 336 | 7.97593081263784 | -0.63229 | -23.111 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 464 | 8.935282045401742 | -0.47036 | -21.447 | 4 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 280 | 9.1442658582566 | -0.42893 | -17.6759 | 4 | 15 | 1 | 0.05 | 0.00 | - | no | Open |
| 328 | 10.029599520397985 | -0.592332 | -28.2482 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 331 | 10.04417759453689 | -0.609146 | -30.068 | 3 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 279 | 10.187720482240795 | -0.512355 | -13.1727 | 6 | 14 | 1 | 0.05 | 0.00 | - | no | Open |
| 403 | 10.90976746308149 | -0.578154 | -24.0187 | 5 | 20 | 15 | 0.75 | 0.20 | - | no | Open |
| 331 | 11.004530376033397 | -0.526967 | -17.21 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 537 | 11.266984865890265 | -0.49533 | -28.6007 | 2 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 326 | 11.359583253145745 | -0.511374 | -19.5864 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 281 | 11.459125604266394 | -0.422888 | -16.49 | 4 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 540 | 11.496499183051704 | -0.517671 | -27.8774 | 1 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 463 | 11.92963014478379 | -0.500364 | -20.9277 | 5 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 322 | 12.386196601692866 | -0.540412 | -27.1747 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 457 | 12.47213914697254 | -0.348891 | -5.99163 | 9 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 460 | 12.545609556861535 | -0.348046 | -17.0649 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 465 | 13.143443551544493 | -0.480945 | -18.9094 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 536 | 13.917988743274451 | -0.546366 | -31.1508 | 3 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 535 | 13.984519405764608 | -0.48126 | -13.0783 | 0 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 333 | 15.813705614695238 | -0.682495 | -24.7993 | 3 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 404 | 16.40812488414463 | -0.536829 | -17.2065 | 1 | 20 | 15 | 0.75 | 0.20 | - | no | Open |
| 327 | 11.322020081278044 | -0.560559 | -23.2741 | 2 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 405 | 11.535074476388404 | -0.515536 | -20.1202 | 3 | 13 | 11 | 0.55 | 0.00 | - | yes | Current |
| 544 | 11.78882477755639 | -0.578447 | -27.9011 | 1 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 323 | 11.802125974128522 | -0.444257 | -21.7916 | 1 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 402 | 11.865216481697002 | -0.537962 | -22.5119 | 4 | 16 | 11 | 0.55 | 0.00 | - | yes | Open |
| 542 | 11.983719219355146 | -0.546222 | -22.9846 | 2 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 329 | 12.109633688103084 | -0.598468 | -25.8901 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 459 | 12.266078523093007 | -0.363483 | -18.9274 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 468 | 12.296181093988555 | -0.464405 | -17.9692 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 541 | 12.354928700247942 | -0.480061 | -25.4867 | 0 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 469 | 12.46430772951225 | -0.446376 | -21.1658 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 277 | 12.522679345652111 | -0.429496 | -16.5298 | 3 | 14 | 1 | 0.05 | 0.00 | - | yes | Open |
| 335 | 12.573200775149473 | -0.580407 | -25.9199 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 461 | 12.661045315733768 | -0.343353 | -13.3872 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 337 | 12.905582174096676 | -0.662687 | -24.3407 | 4 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 278 | 13.414998752921683 | -0.415493 | -19.5107 | 3 | 15 | 1 | 0.05 | 0.00 | - | yes | Open |
| 401 | 13.736456065762898 | -0.528649 | -19.4914 | 2 | 18 | 16 | 0.80 | 0.00 | - | yes | Open |
| 334 | 13.924160690993538 | -0.691616 | -29.5067 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 276 | 14.240309936366799 | -0.438235 | -11.8679 | 4 | 13 | 1 | 0.05 | 0.00 | - | yes | Open |
| 324 | 14.606698959036102 | -0.503534 | -19.2602 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 458 | 14.970899941457466 | -0.350512 | -14.3107 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 466 | 15.03537812864527 | -0.445172 | -21.7584 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 325 | 16.074639035878505 | -0.558022 | -26.9278 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 467 | 16.117565440453866 | -0.460596 | -18.8298 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 330 | 16.12546383091265 | -0.553484 | -27.2224 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 543 | 16.205595757862035 | -0.533801 | -14.7805 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 538 | 16.286278191222525 | -0.56364 | -21.6527 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 539 | 16.318264412896248 | -0.534011 | -16.5476 | 1 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 397 | 16.465260881293354 | -0.569592 | -21.2812 | 2 | 18 | 16 | 0.80 | 0.20 | - | yes | Open |
| 399 | 17.454095753195485 | -0.513138 | -19.0569 | 3 | 18 | 16 | 0.80 | 0.20 | - | yes | Open |
| 400 | 17.87098622526146 | -0.565019 | -22.3747 | 3 | 14 | 11 | 0.55 | 0.00 | - | yes | Open |
| 332 | 17.975806646440386 | -0.566102 | -24.1916 | 1 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 398 | 19.30759160506124 | -0.706299 | -36.6576 | 6 | 19 | 14 | 0.70 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.120kcal/mol
Ligand efficiency (LE)
-0.3869kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.286
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
52HA
Physicochemical properties
Molecular weight
706.0Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.94
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
83.06kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
423.90kcal/mol
Minimised FF energy
340.84kcal/mol
SASA & burial (FreeSASA)
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.