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PUBCHEM-ZINC05762195

 MMsINC code: MMs03375543
Type: Neutral
Formula: C11H18O2
SMILES:   O(C(=O)\C=C/1\CC(CCC\1)(C)C)C
InChI:   InChI=1/C11H18O2/c1-11(2)6-4-5-9(8-11)7-10(12)13-3/h7H,4-6,8H2,1-3H3/b9-7-

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Potential Energy
Epot(MMFF94)=55.4472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -3.6298  SlogP: 2.686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143307  Sterimol/B1: 2.03736  Sterimol/B2: 3.52309  Sterimol/B3: 4.82464
  Sterimol/B4: 5.3637  Sterimol/L: 12.1046 
 
 Surface and Volume Properties
  Accessible surface: 401.015  Positive charged surface: 303.085  Negative charged surface: 97.9296  Volume: 199.125
  Hydrophobic surface: 330.111  Hydrophilic surface: 70.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.