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PUBCHEM-ZINC05158768

 MMsINC code: MMs03214856
Type: Neutral
Formula: C13H19N
SMILES:   N#CC1CCC=CC1CCC=C(C)C
InChI:   InChI=1/C13H19N/c1-11(2)6-5-9-12-7-3-4-8-13(12)10-14/h3,6-7,12-13H,4-5,8-9H2,1-2H3/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=35.0489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -3.02719  SlogP: 3.83878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941942  Sterimol/B1: 2.64479  Sterimol/B2: 3.47273  Sterimol/B3: 4.47663
  Sterimol/B4: 5.15004  Sterimol/L: 13.0078 
 
 Surface and Volume Properties
  Accessible surface: 434.099  Positive charged surface: 290.113  Negative charged surface: 143.986  Volume: 219.5
  Hydrophobic surface: 340.668  Hydrophilic surface: 93.431
 
 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.