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PUBCHEM-ZINC02578948

 MMsINC code: MMs02903860
Type: Ionized
Formula: C8H12O4-2
SMILES:   O=C([O-])C(CCC(=O)[O-])CCC
InChI:   InChI=1/C8H14O4/c1-2-3-6(8(11)12)4-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=23.3834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -1.30094  SlogP: -1.3173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906043  Sterimol/B1: 2.88504  Sterimol/B2: 3.03675  Sterimol/B3: 3.63835
  Sterimol/B4: 5.11005  Sterimol/L: 12.8445 
 
 Surface and Volume Properties
  Accessible surface: 373.153  Positive charged surface: 204.919  Negative charged surface: 168.234  Volume: 163.75
  Hydrophobic surface: 182.287  Hydrophilic surface: 190.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02903859
PUBCHEM-ZINC02578948