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ENAMINE-ZINC03141241

 MMsINC code: MMs01291201
Type: Neutral
Formula: C13H12FNO2
SMILES:   Fc1ccc(cc1)/C(=C(/C#N)\C(OCC)=O)/C
InChI:   InChI=1/C13H12FNO2/c1-3-17-13(16)12(8-15)9(2)10-4-6-11(14)7-5-10/h4-7H,3H2,1-2H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.242 g/mol  logS: -3.61198  SlogP: 2.68588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672131  Sterimol/B1: 2.91119  Sterimol/B2: 3.56852  Sterimol/B3: 3.58731
  Sterimol/B4: 5.12948  Sterimol/L: 15.0626 
 
 Surface and Volume Properties
  Accessible surface: 464.165  Positive charged surface: 268.649  Negative charged surface: 195.516  Volume: 225
  Hydrophobic surface: 351.873  Hydrophilic surface: 112.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.