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PUBCHEM-ZINC03634661

 MMsINC code: MMs03029022
Type: Neutral
Formula: C6H7FO7
SMILES:   FC(C(O)(CC(O)=O)C(O)=O)C(O)=O
InChI:   InChI=1/C6H7FO7/c7-3(4(10)11)6(14,5(12)13)1-2(8)9/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13)/t3-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=24.1381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.113 g/mol  logS: 0.41887  SlogP: -0.8806  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181904  Sterimol/B1: 2.45734  Sterimol/B2: 3.04301  Sterimol/B3: 3.84661
  Sterimol/B4: 4.89108  Sterimol/L: 11.3774 
 
 Surface and Volume Properties
  Accessible surface: 346.321  Positive charged surface: 181.395  Negative charged surface: 164.926  Volume: 148.75
  Hydrophobic surface: 43.163  Hydrophilic surface: 303.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03029023
PUBCHEM-ZINC03634661