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PUBCHEM-ZINC05854864

 MMsINC code: MMs03419033
Type: Neutral
Formula: C8H12O4
SMILES:   O(C(=O)C\C(=C/C(O)=O)\C)CC
InChI:   InChI=1/C8H12O4/c1-3-12-8(11)5-6(2)4-7(9)10/h4H,3,5H2,1-2H3,(H,9,10)/b6-4+

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Potential Energy
Epot(MMFF94)=26.6337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -1.0399  SlogP: 0.9705  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0796731  Sterimol/B1: 2.88355  Sterimol/B2: 3.3381  Sterimol/B3: 3.4001
  Sterimol/B4: 4.27603  Sterimol/L: 13.2189 
 
 Surface and Volume Properties
  Accessible surface: 385.998  Positive charged surface: 262.459  Negative charged surface: 123.539  Volume: 167.5
  Hydrophobic surface: 233.527  Hydrophilic surface: 152.471
 
 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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Ions/Tautomers related molecules


MMs03419034
PUBCHEM-ZINC05854864