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APOLLO-ZINC02572592

 MMsINC code: MMs00054784
Type: Neutral
Formula: C4H5F3O
SMILES:   FC(OCC)=C(F)F
InChI:   InChI=1/C4H5F3O/c1-2-8-4(7)3(5)6/h2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.10958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.077 g/mol  logS: -1.65852  SlogP: 2.2758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055073  Sterimol/B1: 2.37474  Sterimol/B2: 2.37574  Sterimol/B3: 2.88594
  Sterimol/B4: 3.51714  Sterimol/L: 9.80329 
 
 Surface and Volume Properties
  Accessible surface: 274.572  Positive charged surface: 145.251  Negative charged surface: 129.321  Volume: 97.375
  Hydrophobic surface: 205.985  Hydrophilic surface: 68.587
 
 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.