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PUBCHEM-ZINC05158680

 MMsINC code: MMs03214811
Type: Neutral
Formula: C13H19N
SMILES:   N#CC1CC(=CCC1)CCC=C(C)C
InChI:   InChI=1/C13H19N/c1-11(2)5-3-6-12-7-4-8-13(9-12)10-14/h5,7,13H,3-4,6,8-9H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=29.3476 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: 0.108386  Sterimol/B1: 2.05244  Sterimol/B2: 3.82679  Sterimol/B3: 4.02495
  Sterimol/B4: 5.15197  Sterimol/L: 13.2849 
 
 Surface and Volume Properties
  Accessible surface: 444.704  Positive charged surface: 299.277  Negative charged surface: 145.427  Volume: 220.375
  Hydrophobic surface: 358.766  Hydrophilic surface: 85.938
 
 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.