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PUBCHEM-ZINC05224771

 MMsINC code: MMs03225395
Type: Ionized
Formula: C7H8O4-2
SMILES:   O=C([O-])CC1CC1CC(=O)[O-]
InChI:   InChI=1/C7H10O4/c8-6(9)2-4-1-5(4)3-7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/p-2/t4-,5+

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Potential Energy
Epot(MMFF94)=38.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -0.68368  SlogP: -2.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173502  Sterimol/B1: 2.48648  Sterimol/B2: 2.56789  Sterimol/B3: 3.37436
  Sterimol/B4: 4.15476  Sterimol/L: 11.003 
 
 Surface and Volume Properties
  Accessible surface: 334.11  Positive charged surface: 160.122  Negative charged surface: 173.987  Volume: 135.875
  Hydrophobic surface: 133.874  Hydrophilic surface: 200.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03225394
PUBCHEM-ZINC05224771