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PUBCHEM-ZINC01529845

 MMsINC code: MMs02813093
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+/m1/s1

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Potential Energy
Epot(MMFF94)=40.8478 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: 0.092152  Sterimol/B1: 2.60039  Sterimol/B2: 3.21054  Sterimol/B3: 3.30702
  Sterimol/B4: 3.80942  Sterimol/L: 12.1121 
 
 Surface and Volume Properties
  Accessible surface: 339.365  Positive charged surface: 196.612  Negative charged surface: 142.754  Volume: 143.25
  Hydrophobic surface: 69.5576  Hydrophilic surface: 269.8074
 
 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


MMs02813094
PUBCHEM-ZINC01529845