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PUBCHEM-ZINC05195616

 MMsINC code: MMs03222916
Type: Neutral
Formula: C13H19N
SMILES:   N#CC1CCC(=CC1)CCC=C(C)C
InChI:   InChI=1/C13H19N/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h4,6,13H,3,5,7-9H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=26.5718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.84237  SlogP: 3.98288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748883  Sterimol/B1: 2.0548  Sterimol/B2: 2.46525  Sterimol/B3: 3.91346
  Sterimol/B4: 5.10441  Sterimol/L: 15.0919 
 
 Surface and Volume Properties
  Accessible surface: 450.679  Positive charged surface: 304.745  Negative charged surface: 145.934  Volume: 221.75
  Hydrophobic surface: 352.88  Hydrophilic surface: 97.799
 
 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.