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IBS-ZINC04712490

 MMsINC code: MMs01889286
Type: Ionized
Formula: C6H6O4-2
SMILES:   O=C([O-])C\C(=C/C(=O)[O-])\C
InChI:   InChI=1/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/p-2/b4-2+

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Potential Energy
Epot(MMFF94)=32.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.11 g/mol  logS: -0.82126  SlogP: -2.1774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142307  Sterimol/B1: 2.03007  Sterimol/B2: 3.05048  Sterimol/B3: 3.09883
  Sterimol/B4: 4.82565  Sterimol/L: 9.95921 
 
 Surface and Volume Properties
  Accessible surface: 308.283  Positive charged surface: 128.021  Negative charged surface: 180.262  Volume: 123.75
  Hydrophobic surface: 114.826  Hydrophilic surface: 193.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs01889285
IBS-ZINC04712490