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CHEMBRIDGE-ZINC02257390

 MMsINC code: MMs00705492
Type: Neutral
Formula: C20H19FN2O4
SMILES:   Fc1ccccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NCCCC(O)=O
InChI:   InChI=1/C20H19FN2O4/c21-16-10-5-4-9-15(16)13-17(20(27)22-12-6-11-18(24)25)23-19(26)14-7-2-1-3-8-14/h1-5,7-10,13H,6,11-12H2,(H,22,27)(H,23,26)(H,24,25)/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.38 g/mol  logS: -4.41736  SlogP: 2.5776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691149  Sterimol/B1: 3.56368  Sterimol/B2: 4.09808  Sterimol/B3: 5.30479
  Sterimol/B4: 7.15054  Sterimol/L: 16.7225 
 
 Surface and Volume Properties
  Accessible surface: 636.35  Positive charged surface: 361.042  Negative charged surface: 275.309  Volume: 341.75
  Hydrophobic surface: 480.825  Hydrophilic surface: 155.525
 
 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


MMs00705493
CHEMBRIDGE-ZINC02257390