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PUBCHEM-ZINC06425678

 MMsINC code: MMs03725181
Type: Neutral
Formula: C8H12O6
SMILES:   O(C(C(OCC(OC)=O)=O)C)C(=O)C
InChI:   InChI=1/C8H12O6/c1-5(14-6(2)9)8(11)13-4-7(10)12-3/h5H,4H2,1-3H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=29.2214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.178 g/mol  logS: -1.14962  SlogP: -0.3458  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0401417  Sterimol/B1: 2.04834  Sterimol/B2: 2.5694  Sterimol/B3: 3.75013
  Sterimol/B4: 5.04333  Sterimol/L: 15.4288 
 
 Surface and Volume Properties
  Accessible surface: 438.819  Positive charged surface: 295.621  Negative charged surface: 143.198  Volume: 183.625
  Hydrophobic surface: 289.511  Hydrophilic surface: 149.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.