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NCID-ZINC01530018

 MMsINC code: MMs02218779
Type: Ionized
Formula: C8H6O6-2
SMILES:   O=C(C\C=C(/CC(=O)[O-])\C=O)C(=O)[O-]
InChI:   InChI=1/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1,4H,2-3H2,(H,11,12)(H,13,14)/p-2/b5-1-

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Potential Energy
Epot(MMFF94)=50.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.13 g/mol  logS: -0.74627  SlogP: -3.0392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0847373  Sterimol/B1: 2.70879  Sterimol/B2: 2.70882  Sterimol/B3: 3.73585
  Sterimol/B4: 4.41987  Sterimol/L: 13.0668 
 
 Surface and Volume Properties
  Accessible surface: 374.919  Positive charged surface: 160.423  Negative charged surface: 214.496  Volume: 163.125
  Hydrophobic surface: 93.2871  Hydrophilic surface: 281.6319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02218778
NCID-ZINC01530018