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PUBCHEM-ZINC05224798

 MMsINC code: MMs03225408
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-/m1/s1

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Potential Energy
Epot(MMFF94)=36.9489 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: 0.146128  Sterimol/B1: 2.0767  Sterimol/B2: 3.10632  Sterimol/B3: 3.11059
  Sterimol/B4: 4.33115  Sterimol/L: 11.2335 
 
 Surface and Volume Properties
  Accessible surface: 339.509  Positive charged surface: 165.753  Negative charged surface: 173.756  Volume: 138.5
  Hydrophobic surface: 141.881  Hydrophilic surface: 197.628
 
 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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Parent related molecule:


MMs03225407
PUBCHEM-ZINC05224798