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PUBCHEM-ZINC05523472

 MMsINC code: MMs03296764
Type: Ionized
Formula: C8H10O4-2
SMILES:   O=C([O-])/C(=C/C(=O)[O-])/CCCC
InChI:   InChI=1/C8H12O4/c1-2-3-4-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/p-2/b6-5-

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Potential Energy
Epot(MMFF94)=28.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -2.17155  SlogP: -1.3972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114879  Sterimol/B1: 2.60678  Sterimol/B2: 3.3048  Sterimol/B3: 3.77134
  Sterimol/B4: 4.41292  Sterimol/L: 12.2539 
 
 Surface and Volume Properties
  Accessible surface: 372.984  Positive charged surface: 187.699  Negative charged surface: 185.285  Volume: 159.75
  Hydrophobic surface: 174.638  Hydrophilic surface: 198.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03296763
PUBCHEM-ZINC05523472