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PUBCHEM-ZINC05766931

 MMsINC code: MMs03379887
Type: Neutral
Formula: C14H22O
SMILES:   O=CC(\C=C/C1C(CCC=C1C)(C)C)C
InChI:   InChI=1/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h6-8,10-11,13H,5,9H2,1-4H3/b8-7-/t11-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=70.5011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -3.83729  SlogP: 3.7601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214134  Sterimol/B1: 2.25383  Sterimol/B2: 3.44046  Sterimol/B3: 3.74254
  Sterimol/B4: 7.43719  Sterimol/L: 10.9871 
 
 Surface and Volume Properties
  Accessible surface: 422.751  Positive charged surface: 289.36  Negative charged surface: 133.392  Volume: 235.375
  Hydrophobic surface: 310.407  Hydrophilic surface: 112.344
 
 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.