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PUBCHEM-ZINC02751595

 MMsINC code: MMs02916749
Type: Neutral
Formula: C14H12F3NO2
SMILES:   FC(F)(F)c1ccccc1\C=C(\C#N)/C(OC(C)C)=O
InChI:   InChI=1/C14H12F3NO2/c1-9(2)20-13(19)11(8-18)7-10-5-3-4-6-12(10)14(15,16)17/h3-7,9H,1-2H3/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.249 g/mol  logS: -4.37036  SlogP: 3.87548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038464  Sterimol/B1: 2.53291  Sterimol/B2: 3.30963  Sterimol/B3: 3.55502
  Sterimol/B4: 5.61777  Sterimol/L: 14.6575 
 
 Surface and Volume Properties
  Accessible surface: 495.508  Positive charged surface: 230.528  Negative charged surface: 264.98  Volume: 247.75
  Hydrophobic surface: 271.695  Hydrophilic surface: 223.813
 
 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.