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ALFAAESAR-ZINC05183621

 MMsINC code: MMs00025245
Type: Ionized
Formula: C8H8O4-2
SMILES:   O=C([O-])\C(=C\C=C(/C(=O)[O-])\C)\C
InChI:   InChI=1/C8H10O4/c1-5(7(9)10)3-4-6(2)8(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/b5-3+,6-4+

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Potential Energy
Epot(MMFF94)=18.7849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.148 g/mol  logS: -1.14866  SlogP: -1.6212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258726  Sterimol/B1: 2.34158  Sterimol/B2: 2.39668  Sterimol/B3: 3.07994
  Sterimol/B4: 5.53115  Sterimol/L: 11.8692 
 
 Surface and Volume Properties
  Accessible surface: 359.686  Positive charged surface: 156.254  Negative charged surface: 203.432  Volume: 155.5
  Hydrophobic surface: 173.764  Hydrophilic surface: 185.922
 
 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:


MMs00025244
ALFAAESAR-ZINC05183621