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PUBCHEM-ZINC05224855

MMsINC code: MMs03225427

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-/m0/s1

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Potential Energy
Epot(MMFF94)=36.9483 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: 0.146141  Sterimol/B1: 2.07588  Sterimol/B2: 3.10812  Sterimol/B3: 3.10851
  Sterimol/B4: 4.33001  Sterimol/L: 11.2378 
 
 Surface and Volume Properties
  Accessible surface: 339.656  Positive charged surface: 166.039  Negative charged surface: 173.617  Volume: 138.75
  Hydrophobic surface: 140.508  Hydrophilic surface: 199.148
 
 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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MMs03225426
PUBCHEM-ZINC05224855