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SIAL-ZINC04825440

 MMsINC code: MMs03926097
Type: Neutral
Formula: C11H16O4
SMILES:   O(C(=O)C\C(=C\C=C(C)C)\C(OC)=O)C
InChI:   InChI=1/C11H16O4/c1-8(2)5-6-9(11(13)15-4)7-10(12)14-3/h5-6H,7H2,1-4H3/b9-6-

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Potential Energy
Epot(MMFF94)=41.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.245 g/mol  logS: -2.58814  SlogP: 1.6151  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117025  Sterimol/B1: 1.969  Sterimol/B2: 3.10858  Sterimol/B3: 3.58777
  Sterimol/B4: 7.796  Sterimol/L: 13.4516 
 
 Surface and Volume Properties
  Accessible surface: 465.157  Positive charged surface: 344.289  Negative charged surface: 120.869  Volume: 213
  Hydrophobic surface: 394.754  Hydrophilic surface: 70.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.