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IBS-ZINC04661833

 MMsINC code: MMs01887961
Type: Neutral
Formula: C13H22O
SMILES:   OC(\C=C\C=1C(CCCC=1C)(C)C)C
InChI:   InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=44.6214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.6673  SlogP: 3.45  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142234  Sterimol/B1: 2.47383  Sterimol/B2: 3.28257  Sterimol/B3: 3.87836
  Sterimol/B4: 6.44317  Sterimol/L: 12.1016 
 
 Surface and Volume Properties
  Accessible surface: 428.244  Positive charged surface: 310.657  Negative charged surface: 117.587  Volume: 225.625
  Hydrophobic surface: 320.711  Hydrophilic surface: 107.533
 
 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.