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PUBCHEM-ZINC05131928

 MMsINC code: MMs03206857
Type: Neutral
Formula: C6H6F6O3
SMILES:   FC(F)(F)C(C(O)CC(O)=O)C(F)(F)F
InChI:   InChI=1/C6H6F6O3/c7-5(8,9)4(6(10,11)12)2(13)1-3(14)15/h2,4,13H,1H2,(H,14,15)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=2.64445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.099 g/mol  logS: -1.50807  SlogP: 2.4026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172301  Sterimol/B1: 2.63117  Sterimol/B2: 3.40563  Sterimol/B3: 3.68301
  Sterimol/B4: 4.07941  Sterimol/L: 10.8797 
 
 Surface and Volume Properties
  Accessible surface: 339.398  Positive charged surface: 119.03  Negative charged surface: 220.369  Volume: 149.625
  Hydrophobic surface: 50.8515  Hydrophilic surface: 288.5465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03206858
PUBCHEM-ZINC05131928