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APOLLO-ZINC01577572

 MMsINC code: MMs00049509
Type: Neutral
Formula: C3H4F2O
SMILES:   FCC(=O)CF
InChI:   InChI=1/C3H4F2O/c4-1-3(6)2-5/h1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 94.06 g/mol  logS: -0.56927  SlogP: 0.4945  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143701  Sterimol/B1: 2.11242  Sterimol/B2: 2.37486  Sterimol/B3: 2.37526
  Sterimol/B4: 3.70701  Sterimol/L: 7.72859 
 
 Surface and Volume Properties
  Accessible surface: 227.097  Positive charged surface: 123.851  Negative charged surface: 103.246  Volume: 72.875
  Hydrophobic surface: 77.1059  Hydrophilic surface: 149.9911
 
 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.