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ALFAAESAR-ZINC04290201

 MMsINC code: MMs00024714
Type: Neutral
Formula: C5H7F3O2
SMILES:   FC(F)(F)C(CC(O)=O)C
InChI:   InChI=1/C5H7F3O2/c1-3(2-4(9)10)5(6,7)8/h3H,2H2,1H3,(H,9,10)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=8.36943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.103 g/mol  logS: -0.95483  SlogP: 2.0794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164877  Sterimol/B1: 2.02618  Sterimol/B2: 2.57379  Sterimol/B3: 3.17019
  Sterimol/B4: 4.93265  Sterimol/L: 9.62405 
 
 Surface and Volume Properties
  Accessible surface: 296.19  Positive charged surface: 134.343  Negative charged surface: 161.847  Volume: 118.5
  Hydrophobic surface: 86.7221  Hydrophilic surface: 209.4679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00024715
ALFAAESAR-ZINC04290201