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PUBCHEM-ZINC02041151

 MMsINC code: MMs02863044
Type: Neutral
Formula: C12H22O2
SMILES:   O(C(CC(C)C)CC=C(C)C)CC=O
InChI:   InChI=1/C12H22O2/c1-10(2)5-6-12(9-11(3)4)14-8-7-13/h5,7,11-12H,6,8-9H2,1-4H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=48.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -2.67755  SlogP: 2.9729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159334  Sterimol/B1: 2.61861  Sterimol/B2: 3.11049  Sterimol/B3: 3.93249
  Sterimol/B4: 8.52011  Sterimol/L: 12.0658 
 
 Surface and Volume Properties
  Accessible surface: 463.21  Positive charged surface: 326.056  Negative charged surface: 137.153  Volume: 228.125
  Hydrophobic surface: 343.994  Hydrophilic surface: 119.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.