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PUBCHEM-ZINC06030630

 MMsINC code: MMs03503136
Type: Neutral
Formula: C13H20O
SMILES:   O=CC1(CC=C)C(CC(=CC1C)C)C
InChI:   InChI=1/C13H20O/c1-5-6-13(9-14)11(3)7-10(2)8-12(13)4/h5,7,9,11-12H,1,6,8H2,2-4H3/t11-,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=65.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -2.55374  SlogP: 3.37  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.301795  Sterimol/B1: 1.969  Sterimol/B2: 2.72045  Sterimol/B3: 5.61974
  Sterimol/B4: 5.87615  Sterimol/L: 11.5038 
 
 Surface and Volume Properties
  Accessible surface: 396.608  Positive charged surface: 261.387  Negative charged surface: 135.222  Volume: 217
  Hydrophobic surface: 277.728  Hydrophilic surface: 118.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.