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PUBCHEM-ZINC01529844

 MMsINC code: MMs02813091
Type: Neutral
Formula: C6H8O6
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)/t3-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=41.6275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.124 g/mol  logS: 0.57288  SlogP: -2.0491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103186  Sterimol/B1: 2.80608  Sterimol/B2: 2.95671  Sterimol/B3: 3.46023
  Sterimol/B4: 3.73725  Sterimol/L: 12.1496 
 
 Surface and Volume Properties
  Accessible surface: 335.984  Positive charged surface: 195.357  Negative charged surface: 140.628  Volume: 141.625
  Hydrophobic surface: 77.5775  Hydrophilic surface: 258.4065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02813092
PUBCHEM-ZINC01529844