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PUBCHEM-ZINC05766979

 MMsINC code: MMs03379917
Type: Neutral
Formula: C13H22O
SMILES:   OC(\C=C\C1C(CCC=C1C)(C)C)C
InChI:   InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=40.4983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.53227  SlogP: 3.3059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182467  Sterimol/B1: 2.37907  Sterimol/B2: 2.93373  Sterimol/B3: 4.49283
  Sterimol/B4: 7.29951  Sterimol/L: 11.8431 
 
 Surface and Volume Properties
  Accessible surface: 429.501  Positive charged surface: 306.202  Negative charged surface: 123.299  Volume: 222.875
  Hydrophobic surface: 317.317  Hydrophilic surface: 112.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.