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CHEMBRIDGE-ZINC01055203

 MMsINC code: MMs00654426
Type: Neutral
Formula: C14H16F3NO2
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)NC(C)C1OCCC1
InChI:   InChI=1/C14H16F3NO2/c1-9(12-6-3-7-20-12)18-13(19)10-4-2-5-11(8-10)14(15,16)17/h2,4-5,8-9,12H,3,6-7H2,1H3,(H,18,19)/t9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.281 g/mol  logS: -3.60979  SlogP: 3.3142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455043  Sterimol/B1: 2.16763  Sterimol/B2: 2.40581  Sterimol/B3: 4.63223
  Sterimol/B4: 5.8879  Sterimol/L: 15.8581 
 
 Surface and Volume Properties
  Accessible surface: 500.01  Positive charged surface: 270.395  Negative charged surface: 229.615  Volume: 253.25
  Hydrophobic surface: 335.246  Hydrophilic surface: 164.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.