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PUBCHEM-ZINC05134618

 MMsINC code: MMs03209604
Type: Ionized
Formula: C7H8O4-2
SMILES:   O=C([O-])C1CC(CC1)C(=O)[O-]
InChI:   InChI=1/C7H10O4/c8-6(9)4-1-2-5(3-4)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)=31.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -0.37023  SlogP: -2.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155434  Sterimol/B1: 2.2851  Sterimol/B2: 2.92027  Sterimol/B3: 3.07526
  Sterimol/B4: 4.90665  Sterimol/L: 10.3174 
 
 Surface and Volume Properties
  Accessible surface: 317.951  Positive charged surface: 171.902  Negative charged surface: 146.048  Volume: 135.625
  Hydrophobic surface: 146.638  Hydrophilic surface: 171.313
 
 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:


MMs03209603
PUBCHEM-ZINC05134618