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PUBCHEM-ZINC06482184

 MMsINC code: MMs03758546
Type: Ionized
Formula: C7H6O6-2
SMILES:   O(C(=O)C\C(=C/C(=O)[O-])\C(=O)[O-])C
InChI:   InChI=1/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/p-2/b4-2-

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Potential Energy
Epot(MMFF94)=34.9536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.119 g/mol  logS: -0.90862  SlogP: -3.0243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0960709  Sterimol/B1: 2.94941  Sterimol/B2: 3.35067  Sterimol/B3: 3.44491
  Sterimol/B4: 3.80962  Sterimol/L: 11.9131 
 
 Surface and Volume Properties
  Accessible surface: 359.051  Positive charged surface: 178.585  Negative charged surface: 180.467  Volume: 150.75
  Hydrophobic surface: 144.651  Hydrophilic surface: 214.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03758545
PUBCHEM-ZINC06482184