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NCID-ZINC04974292

 MMsINC code: MMs02422283
Type: Neutral
Formula: C10H14O4
SMILES:   OC(=O)\C(=C\CC\C(=C/C(O)=O)\C)\C
InChI:   InChI=1/C10H14O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/b7-6+,8-5+

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Potential Energy
Epot(MMFF94)=28.5886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.33195  SlogP: 1.8284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590851  Sterimol/B1: 2.04116  Sterimol/B2: 2.45384  Sterimol/B3: 3.6986
  Sterimol/B4: 4.98769  Sterimol/L: 14.7337 
 
 Surface and Volume Properties
  Accessible surface: 418.561  Positive charged surface: 256.941  Negative charged surface: 161.62  Volume: 192.625
  Hydrophobic surface: 219.266  Hydrophilic surface: 199.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02422284
NCID-ZINC04974292