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ALFAAESAR-ZINC04501392

 MMsINC code: MMs00024822
Type: Ionized
Formula: C6H3O6-3
SMILES:   O=C([O-])C\C(=C\C(=O)[O-])\C(=O)[O-]
InChI:   InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+

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Potential Energy
Epot(MMFF94)=65.2336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.084 g/mol  logS: -0.75674  SlogP: -4.4474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163469  Sterimol/B1: 2.52961  Sterimol/B2: 2.74199  Sterimol/B3: 3.90849
  Sterimol/B4: 5.3586  Sterimol/L: 10.0316 
 
 Surface and Volume Properties
  Accessible surface: 317.691  Positive charged surface: 96.525  Negative charged surface: 221.166  Volume: 129.375
  Hydrophobic surface: 44.125  Hydrophilic surface: 273.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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:


MMs00024821
ALFAAESAR-ZINC04501392