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ASINEX-ZINC00915807

 MMsINC code: MMs00218331
Type: Neutral
Formula: C21H15FN2O5
SMILES:   Fc1ccc(cc1)\C=C(\NC(=O)c1occc1)/C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C21H15FN2O5/c22-15-8-6-13(7-9-15)11-17(24-20(26)18-5-2-10-29-18)19(25)23-16-4-1-3-14(12-16)21(27)28/h1-12H,(H,23,25)(H,24,26)(H,27,28)/b17-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.358 g/mol  logS: -5.88266  SlogP: 3.5265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289577  Sterimol/B1: 2.39112  Sterimol/B2: 4.10362  Sterimol/B3: 5.15633
  Sterimol/B4: 7.67014  Sterimol/L: 17.3466 
 
 Surface and Volume Properties
  Accessible surface: 633.818  Positive charged surface: 309.627  Negative charged surface: 324.191  Volume: 344.375
  Hydrophobic surface: 469.874  Hydrophilic surface: 163.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00218332
ASINEX-ZINC00915807