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NCID-ZINC01557704

 MMsINC code: MMs02220827
Type: Ionized
Formula: C8H11O4-
SMILES:   O=C(\C=C(/O)\CCCC(=O)[O-])C
InChI:   InChI=1/C8H12O4/c1-6(9)5-7(10)3-2-4-8(11)12/h5,10H,2-4H2,1H3,(H,11,12)/p-1/b7-5-

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Potential Energy
Epot(MMFF94)=9.79543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.172 g/mol  logS: -0.33105  SlogP: -0.0625  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0801947  Sterimol/B1: 2.56471  Sterimol/B2: 2.99833  Sterimol/B3: 3.46207
  Sterimol/B4: 4.15557  Sterimol/L: 13.2759 
 
 Surface and Volume Properties
  Accessible surface: 376.943  Positive charged surface: 209.918  Negative charged surface: 167.025  Volume: 163.125
  Hydrophobic surface: 203.61  Hydrophilic surface: 173.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02220821
NCID-ZINC01557704