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PUBCHEM-ZINC02041150

 MMsINC code: MMs02863043
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-/m1/s1

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Potential Energy
Epot(MMFF94)=49.1336 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: 0.127937  Sterimol/B1: 2.57902  Sterimol/B2: 3.16224  Sterimol/B3: 4.04603
  Sterimol/B4: 7.09735  Sterimol/L: 13.0536 
 
 Surface and Volume Properties
  Accessible surface: 463.912  Positive charged surface: 323.775  Negative charged surface: 140.137  Volume: 227.125
  Hydrophobic surface: 346.059  Hydrophilic surface: 117.853
 
 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.