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NCID-ZINC01669183

 MMsINC code: MMs02305315
Type: Ionized
Formula: C8H10O4-2
SMILES:   O=C([O-])C\C(=C\CCC)\C(=O)[O-]
InChI:   InChI=1/C8H12O4/c1-2-3-4-6(8(11)12)5-7(9)10/h4H,2-3,5H2,1H3,(H,9,10)(H,11,12)/p-2/b6-4-

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Potential Energy
Epot(MMFF94)=36.4042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -1.8517  SlogP: -1.3972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129925  Sterimol/B1: 2.96594  Sterimol/B2: 3.5361  Sterimol/B3: 3.84652
  Sterimol/B4: 4.56597  Sterimol/L: 11.3732 
 
 Surface and Volume Properties
  Accessible surface: 368.585  Positive charged surface: 188.566  Negative charged surface: 180.018  Volume: 160.375
  Hydrophobic surface: 177.83  Hydrophilic surface: 190.755
 
 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:


MMs02305314
NCID-ZINC01669183