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APOLLO-ZINC02040579

 MMsINC code: MMs00050165
Type: Tautomer
Formula: C3H6F3N
SMILES:   FC(F)(F)CCN
InChI:   InChI=1/C3H6F3N/c4-3(5,6)1-2-7/h1-2,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.44123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.082 g/mol  logS: -0.56666  SlogP: 1.3174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170474  Sterimol/B1: 2.28773  Sterimol/B2: 2.49306  Sterimol/B3: 3.02235
  Sterimol/B4: 3.30687  Sterimol/L: 8.36641 
 
 Surface and Volume Properties
  Accessible surface: 249.533  Positive charged surface: 129.837  Negative charged surface: 119.696  Volume: 85.5
  Hydrophobic surface: 78.0196  Hydrophilic surface: 171.5134
 
 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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Parent related molecule:


MMs00050164
APOLLO-ZINC02040579