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PUBCHEM-ZINC05574149

 MMsINC code: MMs03311080
Type: Neutral
Formula: C8H14O4
SMILES:   O(CC)C(=O)\C(=C/C(O)CO)\C
InChI:   InChI=1/C8H14O4/c1-3-12-8(11)6(2)4-7(10)5-9/h4,7,9-10H,3,5H2,1-2H3/b6-4+/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=33.9578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.44361  SlogP: -0.151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626044  Sterimol/B1: 2.90504  Sterimol/B2: 3.13103  Sterimol/B3: 3.52732
  Sterimol/B4: 3.94477  Sterimol/L: 13.7558 
 
 Surface and Volume Properties
  Accessible surface: 403.661  Positive charged surface: 282.734  Negative charged surface: 120.927  Volume: 172.875
  Hydrophobic surface: 234.515  Hydrophilic surface: 169.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.