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OAKWOOD-ZINC02576106

 MMsINC code: MMs02546704
Type: Neutral
Formula: C9H7F6NO
SMILES:   FC(F)(F)C(O)(C(F)(F)F)c1ccccc1N
InChI:   InChI=1/C9H7F6NO/c10-8(11,12)7(17,9(13,14)15)5-3-1-2-4-6(5)16/h1-4,17H,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.149 g/mol  logS: -3.04276  SlogP: 3.7323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157224  Sterimol/B1: 2.46957  Sterimol/B2: 3.26456  Sterimol/B3: 3.47684
  Sterimol/B4: 5.88266  Sterimol/L: 10.2999 
 
 Surface and Volume Properties
  Accessible surface: 356.802  Positive charged surface: 124.352  Negative charged surface: 232.45  Volume: 174
  Hydrophobic surface: 136.923  Hydrophilic surface: 219.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.