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IBS-ZINC02132874

 MMsINC code: MMs01793330
Type: Neutral
Formula: C13H24O
SMILES:   O1C(CCCC1C)(CCCC(C)=C)C
InChI:   InChI=1/C13H24O/c1-11(2)7-5-9-13(4)10-6-8-12(3)14-13/h12H,1,5-10H2,2-4H3/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=44.3269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -3.19419  SlogP: 4.0805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132911  Sterimol/B1: 2.21561  Sterimol/B2: 2.66604  Sterimol/B3: 4.34352
  Sterimol/B4: 5.96483  Sterimol/L: 12.9349 
 
 Surface and Volume Properties
  Accessible surface: 459.632  Positive charged surface: 334.563  Negative charged surface: 125.07  Volume: 233.125
  Hydrophobic surface: 386.009  Hydrophilic surface: 73.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.