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PUBCHEM-ZINC05458989

 MMsINC code: MMs03275926
Type: Ionized
Formula: C6H6O4-2
SMILES:   O=C([O-])/C(=C/C(=O)[O-])/CC
InChI:   InChI=1/C6H8O4/c1-2-4(6(9)10)3-5(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/p-2/b4-3-

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Potential Energy
Epot(MMFF94)=28.8074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.11 g/mol  logS: -1.14111  SlogP: -2.1774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173942  Sterimol/B1: 2.53973  Sterimol/B2: 3.0105  Sterimol/B3: 3.47959
  Sterimol/B4: 4.48368  Sterimol/L: 9.68011 
 
 Surface and Volume Properties
  Accessible surface: 309.128  Positive charged surface: 131.294  Negative charged surface: 177.834  Volume: 124.5
  Hydrophobic surface: 111.59  Hydrophilic surface: 197.538
 
 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:


MMs03275925
PUBCHEM-ZINC05458989