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NCID-ZINC04758828

 MMsINC code: MMs02400983
Type: Neutral
Formula: C9H12O6
SMILES:   O(C(=O)C\C(=C\C(OC)=O)\C(OC)=O)C
InChI:   InChI=1/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3/b6-4+

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Potential Energy
Epot(MMFF94)=32.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.189 g/mol  logS: -1.21238  SlogP: -0.1781  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0733014  Sterimol/B1: 2.41957  Sterimol/B2: 2.50609  Sterimol/B3: 3.5247
  Sterimol/B4: 7.97486  Sterimol/L: 13.0577 
 
 Surface and Volume Properties
  Accessible surface: 442.168  Positive charged surface: 350.387  Negative charged surface: 91.7801  Volume: 194.5
  Hydrophobic surface: 344.461  Hydrophilic surface: 97.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.