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PUBCHEM-ZINC00057269

 MMsINC code: MMs02630803
Type: Neutral
Formula: C14H14F3NO2
SMILES:   FC(F)(F)C1=CC(Oc2c1ccc(N(CC)CC)c2)=O
InChI:   InChI=1/C14H14F3NO2/c1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9/h5-8H,3-4H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.265 g/mol  logS: -4.44541  SlogP: 3.8174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677609  Sterimol/B1: 2.17725  Sterimol/B2: 2.3822  Sterimol/B3: 4.11812
  Sterimol/B4: 6.90579  Sterimol/L: 12.4395 
 
 Surface and Volume Properties
  Accessible surface: 466.022  Positive charged surface: 236.395  Negative charged surface: 229.627  Volume: 246.5
  Hydrophobic surface: 248.191  Hydrophilic surface: 217.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.