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PUBCHEM-ZINC05830328

 MMsINC code: MMs03405174
Type: Neutral
Formula: C6H8O6
SMILES:   O1C(C(O)CO)C(O)C(=O)C1=O
InChI:   InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5,7-9H,1H2/t2-,3+,5-/m1/s1

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Potential Energy
Epot(MMFF94)=54.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.124 g/mol  logS: 0.12872  SlogP: -2.805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112429  Sterimol/B1: 2.74376  Sterimol/B2: 3.09042  Sterimol/B3: 3.80822
  Sterimol/B4: 4.27288  Sterimol/L: 10.7362 
 
 Surface and Volume Properties
  Accessible surface: 333.397  Positive charged surface: 198.199  Negative charged surface: 135.197  Volume: 140
  Hydrophobic surface: 78.8582  Hydrophilic surface: 254.5388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.