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PUBCHEM-ZINC05838479

 MMsINC code: MMs03409386
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-/m0/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: 0.0905319  Sterimol/B1: 2.88314  Sterimol/B2: 3.03768  Sterimol/B3: 3.63864
  Sterimol/B4: 5.10934  Sterimol/L: 12.8468 
 
 Surface and Volume Properties
  Accessible surface: 376.147  Positive charged surface: 207.171  Negative charged surface: 168.976  Volume: 163.625
  Hydrophobic surface: 186.328  Hydrophilic surface: 189.819
 
 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:


MMs03409385
PUBCHEM-ZINC05838479