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PUBCHEM-ZINC03121678

 MMsINC code: MMs02996482
Type: Neutral
Formula: C5H6F4O3
SMILES:   FC(OCC)(C(O)=O)C(F)(F)F
InChI:   InChI=1/C5H6F4O3/c1-2-12-4(6,3(10)11)5(7,8)9/h2H2,1H3,(H,10,11)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=41.6934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.092 g/mol  logS: -1.51887  SlogP: 2.1754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13215  Sterimol/B1: 2.8958  Sterimol/B2: 3.39152  Sterimol/B3: 3.82792
  Sterimol/B4: 4.01035  Sterimol/L: 9.68488 
 
 Surface and Volume Properties
  Accessible surface: 323.936  Positive charged surface: 136.818  Negative charged surface: 187.118  Volume: 129.875
  Hydrophobic surface: 92.8797  Hydrophilic surface: 231.0563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02996483
PUBCHEM-ZINC03121678