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PUBCHEM-ZINC05112774

 MMsINC code: MMs03201194
Type: Neutral
Formula: C6H6F2O7
SMILES:   FC(F)(C(O)(CC(O)=O)C(O)=O)C(O)=O
InChI:   InChI=1/C6H6F2O7/c7-6(8,4(13)14)5(15,3(11)12)1-2(9)10/h15H,1H2,(H,9,10)(H,11,12)(H,13,14)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=39.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.103 g/mol  logS: 0.03922  SlogP: -0.5834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179069  Sterimol/B1: 2.80665  Sterimol/B2: 2.82968  Sterimol/B3: 3.82056
  Sterimol/B4: 5.01819  Sterimol/L: 11.481 
 
 Surface and Volume Properties
  Accessible surface: 347.768  Positive charged surface: 168.107  Negative charged surface: 179.66  Volume: 152.75
  Hydrophobic surface: 29.6976  Hydrophilic surface: 318.0704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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


MMs03201195
PUBCHEM-ZINC05112774