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PUBCHEM-ZINC01529844

 MMsINC code: MMs02813092
Type: Ionized
Formula: C6H7O6-
SMILES:   OC(C(O)C=O)CC(=O)C(=O)[O-]
InChI:   InChI=1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=38.9801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.116 g/mol  logS: 0.31243  SlogP: -3.3838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1321  Sterimol/B1: 2.79627  Sterimol/B2: 2.93263  Sterimol/B3: 3.32791
  Sterimol/B4: 3.86902  Sterimol/L: 11.9048 
 
 Surface and Volume Properties
  Accessible surface: 331.794  Positive charged surface: 168.359  Negative charged surface: 163.435  Volume: 139.25
  Hydrophobic surface: 78.6702  Hydrophilic surface: 253.1238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02813091
PUBCHEM-ZINC01529844