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PUBCHEM-ZINC03165297

 MMsINC code: MMs03004102
Type: Neutral
Formula: C6H9F4NO
SMILES:   FC(F)(C(=O)NC(C)C)C(F)F
InChI:   InChI=1/C6H9F4NO/c1-3(2)11-5(12)6(9,10)4(7)8/h3-4H,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.136 g/mol  logS: -1.64898  SlogP: 2.2512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120729  Sterimol/B1: 2.29027  Sterimol/B2: 2.95876  Sterimol/B3: 3.24267
  Sterimol/B4: 4.82671  Sterimol/L: 11.0009 
 
 Surface and Volume Properties
  Accessible surface: 346.372  Positive charged surface: 158.696  Negative charged surface: 187.676  Volume: 144.875
  Hydrophobic surface: 133.237  Hydrophilic surface: 213.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.