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ACROSORGANICS-ZINC01736714

 MMsINC code: MMs00011772
Type: Ionized
Formula: C6H6O4-2
SMILES:   O=C([O-])C\C=C\CC(=O)[O-]
InChI:   InChI=1/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/p-2/b2-1+

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Potential Energy
Epot(MMFF94)=35.4289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.11 g/mol  logS: -0.37278  SlogP: -2.1774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126428  Sterimol/B1: 2.47891  Sterimol/B2: 2.77492  Sterimol/B3: 3.58445
  Sterimol/B4: 3.76535  Sterimol/L: 10.1579 
 
 Surface and Volume Properties
  Accessible surface: 318.753  Positive charged surface: 135.603  Negative charged surface: 183.15  Volume: 124.75
  Hydrophobic surface: 111.109  Hydrophilic surface: 207.644
 
 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:


MMs00011771
ACROSORGANICS-ZINC01736714