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ENAMINE-ZINC03509248

 MMsINC code: MMs01481713
Type: Neutral
Formula: C17H14N2O3
SMILES:   O(C(=O)c1cc(ccc1)C#N)CC(=O)NCc1ccccc1
InChI:   InChI=1/C17H14N2O3/c18-10-14-7-4-8-15(9-14)17(21)22-12-16(20)19-11-13-5-2-1-3-6-13/h1-9H,11-12H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.31 g/mol  logS: -4.05801  SlogP: 2.29788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030634  Sterimol/B1: 3.33594  Sterimol/B2: 3.61712  Sterimol/B3: 3.6192
  Sterimol/B4: 4.9314  Sterimol/L: 19.8469 
 
 Surface and Volume Properties
  Accessible surface: 574.992  Positive charged surface: 318.687  Negative charged surface: 256.304  Volume: 285.375
  Hydrophobic surface: 402.586  Hydrophilic surface: 172.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.