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NCID-ZINC05341473

 MMsINC code: MMs02453768
Type: Ionized
Formula: C6H6O4-2
SMILES:   O=C([O-])C\C=C(/C(=O)[O-])\C
InChI:   InChI=1/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/p-2/b4-2+

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Potential Energy
Epot(MMFF94)=32.0774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.11 g/mol  logS: -0.50781  SlogP: -2.1774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113024  Sterimol/B1: 2.19308  Sterimol/B2: 2.92944  Sterimol/B3: 3.30813
  Sterimol/B4: 5.46855  Sterimol/L: 10.0561 
 
 Surface and Volume Properties
  Accessible surface: 310.694  Positive charged surface: 133.979  Negative charged surface: 176.715  Volume: 124.875
  Hydrophobic surface: 115.831  Hydrophilic surface: 194.863
 
 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:


MMs02453767
NCID-ZINC05341473