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PUBCHEM-ZINC05302028

 MMsINC code: MMs03235588
Type: Ionized
Formula: C7H7O6-3
SMILES:   O=C([O-])C(CCC(=O)[O-])(C(=O)[O-])C
InChI:   InChI=1/C7H10O6/c1-7(5(10)11,6(12)13)3-2-4(8)9/h2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3

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Potential Energy
Epot(MMFF94)=47.4983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.127 g/mol  logS: -0.40135  SlogP: -3.9774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285602  Sterimol/B1: 2.35069  Sterimol/B2: 2.51487  Sterimol/B3: 5.13156
  Sterimol/B4: 5.15955  Sterimol/L: 10.8222 
 
 Surface and Volume Properties
  Accessible surface: 340.233  Positive charged surface: 130.507  Negative charged surface: 209.726  Volume: 150.25
  Hydrophobic surface: 84.9153  Hydrophilic surface: 255.3177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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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Parent related molecule:


MMs03235587
PUBCHEM-ZINC05302028