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PUBCHEM-ZINC05923136

 MMsINC code: MMs03444905
Type: Ionized
Formula: C8H12O4-2
SMILES:   O=C([O-])C(C(CC)C(=O)[O-])CC
InChI:   InChI=1/C8H14O4/c1-3-5(7(9)10)6(4-2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/p-2/t5-,6+

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Potential Energy
Epot(MMFF94)=31.7348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -1.30094  SlogP: -1.4614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135576  Sterimol/B1: 3.09275  Sterimol/B2: 3.3898  Sterimol/B3: 4.16348
  Sterimol/B4: 4.50823  Sterimol/L: 10.9335 
 
 Surface and Volume Properties
  Accessible surface: 352.832  Positive charged surface: 184.823  Negative charged surface: 168.009  Volume: 164.25
  Hydrophobic surface: 178.262  Hydrophilic surface: 174.57
 
 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:


MMs03444904
PUBCHEM-ZINC05923136