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PUBCHEM-ZINC06020423

 MMsINC code: MMs03495506
Type: Neutral
Formula: C12H22O
SMILES:   OCCC\C(=C/CCC(C=C)C)\C
InChI:   InChI=1/C12H22O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h4,8,11,13H,1,5-7,9-10H2,2-3H3/b12-8-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=32.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -3.47912  SlogP: 3.3075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143236  Sterimol/B1: 2.09527  Sterimol/B2: 4.8094  Sterimol/B3: 5.03718
  Sterimol/B4: 5.27416  Sterimol/L: 12.1137 
 
 Surface and Volume Properties
  Accessible surface: 465.215  Positive charged surface: 331.243  Negative charged surface: 133.973  Volume: 222.25
  Hydrophobic surface: 334.959  Hydrophilic surface: 130.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.