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PUBCHEM-ZINC01529880

 MMsINC code: MMs02813117
Type: Neutral
Formula: C6H8O6
SMILES:   OC(CC(=O)C(O)=O)(C(O)=O)C
InChI:   InChI=1/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=42.1389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.124 g/mol  logS: 0.07984  SlogP: -1.1342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135427  Sterimol/B1: 2.04902  Sterimol/B2: 2.56789  Sterimol/B3: 3.89267
  Sterimol/B4: 4.68502  Sterimol/L: 11.5397 
 
 Surface and Volume Properties
  Accessible surface: 337.708  Positive charged surface: 189.252  Negative charged surface: 148.456  Volume: 139.375
  Hydrophobic surface: 68.128  Hydrophilic surface: 269.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02813118
PUBCHEM-ZINC01529880