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PUBCHEM-ZINC02048570

 MMsINC code: MMs02865837
Type: Neutral
Formula: C6H8O6
SMILES:   O(C(CC(O)=O)C(O)=O)C(=O)C
InChI:   InChI=1/C6H8O6/c1-3(7)12-4(6(10)11)2-5(8)9/h4H,2H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.36656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.124 g/mol  logS: 0.12033  SlogP: -0.5226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109593  Sterimol/B1: 2.68365  Sterimol/B2: 3.41215  Sterimol/B3: 3.92981
  Sterimol/B4: 5.71293  Sterimol/L: 9.98271 
 
 Surface and Volume Properties
  Accessible surface: 352.582  Positive charged surface: 201.061  Negative charged surface: 151.521  Volume: 144
  Hydrophobic surface: 136.509  Hydrophilic surface: 216.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02865838
PUBCHEM-ZINC02048570