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PUBCHEM-ZINC01888877

 MMsINC code: MMs02828765
Type: Tautomer
Formula: C8H12O4
SMILES:   O(C(=O)CCC(=O)\C=C(/O)\C)C
InChI:   InChI=1/C8H12O4/c1-6(9)5-7(10)3-4-8(11)12-2/h5,9H,3-4H2,1-2H3/b6-5-

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Potential Energy
Epot(MMFF94)=26.4656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.28116  SlogP: 0.9705  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0208107  Sterimol/B1: 2.37571  Sterimol/B2: 2.43177  Sterimol/B3: 2.51206
  Sterimol/B4: 3.92682  Sterimol/L: 14.4232 
 
 Surface and Volume Properties
  Accessible surface: 393.228  Positive charged surface: 276.519  Negative charged surface: 116.709  Volume: 165.875
  Hydrophobic surface: 282.911  Hydrophilic surface: 110.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:


MMs02828764
PUBCHEM-ZINC01888877