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PUBCHEM-ZINC01087702

 MMsINC code: MMs02767197
Type: Neutral
Formula: C4H6F3NO
SMILES:   FC(F)(F)CCC(=O)N
InChI:   InChI=1/C4H6F3NO/c5-4(6,7)2-1-3(8)9/h1-2H2,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.26508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.092 g/mol  logS: -1.03578  SlogP: 1.2341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940701  Sterimol/B1: 2.14838  Sterimol/B2: 2.63722  Sterimol/B3: 2.63891
  Sterimol/B4: 3.75171  Sterimol/L: 9.67969 
 
 Surface and Volume Properties
  Accessible surface: 282.72  Positive charged surface: 133.608  Negative charged surface: 149.111  Volume: 104.375
  Hydrophobic surface: 67.0534  Hydrophilic surface: 215.6666
 
 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.