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PUBCHEM-ZINC03869518

 MMsINC code: MMs03078619
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)=72.5355 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: 0.187209  Sterimol/B1: 2.09283  Sterimol/B2: 2.82288  Sterimol/B3: 3.27824
  Sterimol/B4: 6.03156  Sterimol/L: 10.4604 
 
 Surface and Volume Properties
  Accessible surface: 336.312  Positive charged surface: 109.67  Negative charged surface: 226.643  Volume: 148.5
  Hydrophobic surface: 95.5606  Hydrophilic surface: 240.7514
 
 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:


MMs03078618
PUBCHEM-ZINC03869518