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APOLLO-ZINC02560333

 MMsINC code: MMs00053864
Type: Neutral
Formula: C4H5F3O
SMILES:   FC(F)(F)C1OC1C
InChI:   InChI=1/C4H5F3O/c1-2-3(8-2)4(5,6)7/h2-3H,1H3/t2-,3+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.077 g/mol  logS: -1.29222  SlogP: 1.7559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155576  Sterimol/B1: 2.80832  Sterimol/B2: 2.94683  Sterimol/B3: 3.06668
  Sterimol/B4: 3.37967  Sterimol/L: 8.59542 
 
 Surface and Volume Properties
  Accessible surface: 262.974  Positive charged surface: 97.9272  Negative charged surface: 165.047  Volume: 95.25
  Hydrophobic surface: 132.694  Hydrophilic surface: 130.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.