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PUBCHEM-ZINC05178367

 MMsINC code: MMs03220799
Type: Ionized
Formula: C7H3O6-3
SMILES:   O=C([O-])/C(=C\C(=O)[O-])/C=C\C(=O)[O-]
InChI:   InChI=1/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b2-1+,4-3+

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Potential Energy
Epot(MMFF94)=57.9973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.095 g/mol  logS: -1.38064  SlogP: -4.2813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384633  Sterimol/B1: 2.93021  Sterimol/B2: 2.94259  Sterimol/B3: 3.78846
  Sterimol/B4: 4.74068  Sterimol/L: 11.4664 
 
 Surface and Volume Properties
  Accessible surface: 339.959  Positive charged surface: 90.3041  Negative charged surface: 249.655  Volume: 143
  Hydrophobic surface: 41.8654  Hydrophilic surface: 298.0936
 
 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:


MMs03220798
PUBCHEM-ZINC05178367