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PUBCHEM-ZINC02033565

 MMsINC code: MMs02860051
Type: Neutral
Formula: C6H8O6
SMILES:   OC(=O)C(C(C(O)=O)C)C(O)=O
InChI:   InChI=1/C6H8O6/c1-2(4(7)8)3(5(9)10)6(11)12/h2-3H,1H3,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.53372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.124 g/mol  logS: 0.58177  SlogP: -0.5075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111778  Sterimol/B1: 2.24423  Sterimol/B2: 2.71516  Sterimol/B3: 3.04524
  Sterimol/B4: 5.69976  Sterimol/L: 9.71066 
 
 Surface and Volume Properties
  Accessible surface: 329.795  Positive charged surface: 197.795  Negative charged surface: 131.999  Volume: 140.25
  Hydrophobic surface: 69.292  Hydrophilic surface: 260.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs02860052
PUBCHEM-ZINC02033565