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PUBCHEM-ZINC05132276

 MMsINC code: MMs03207238
Type: Neutral
Formula: C13H20O
SMILES:   O=C\C(=C\C1C(CCCC1=C)(C)C)\C
InChI:   InChI=1/C13H20O/c1-10(9-14)8-12-11(2)6-5-7-13(12,3)4/h8-9,12H,2,5-7H2,1,3-4H3/b10-8-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=56.7483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -3.95537  SlogP: 3.5141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.372334  Sterimol/B1: 2.48239  Sterimol/B2: 4.32587  Sterimol/B3: 4.8272
  Sterimol/B4: 4.94012  Sterimol/L: 10.5421 
 
 Surface and Volume Properties
  Accessible surface: 406.2  Positive charged surface: 266.615  Negative charged surface: 139.585  Volume: 218.375
  Hydrophobic surface: 288.968  Hydrophilic surface: 117.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.