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PUBCHEM-ZINC03869519

 MMsINC code: MMs03078621
Type: Ionized
Formula: C7H5O6-3
SMILES:   O=C([O-])C\C(=C(\C(=O)[O-])/C)\C(=O)[O-]
InChI:   InChI=1/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+

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Potential Energy
Epot(MMFF94)=71.4118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.111 g/mol  logS: -0.77369  SlogP: -4.0573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181894  Sterimol/B1: 3.29722  Sterimol/B2: 3.38003  Sterimol/B3: 3.51608
  Sterimol/B4: 4.77002  Sterimol/L: 9.92754 
 
 Surface and Volume Properties
  Accessible surface: 341.098  Positive charged surface: 109.082  Negative charged surface: 232.016  Volume: 147.75
  Hydrophobic surface: 95.9216  Hydrophilic surface: 245.1764
 
 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:


MMs03078620
PUBCHEM-ZINC03869519