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AURORAFEINCHEMIE-ZINC03956868

 MMsINC code: MMs00458602
Type: Neutral
Formula: C13H19N
SMILES:   N#CC1CC2(C)C(CC1C=C2C)(C)C
InChI:   InChI=1/C13H19N/c1-9-5-10-6-12(2,3)13(9,4)7-11(10)8-14/h5,10-11H,6-7H2,1-4H3/t10-,11+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=68.5777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -3.46257  SlogP: 3.52858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.526109  Sterimol/B1: 3.02319  Sterimol/B2: 3.7401  Sterimol/B3: 3.82152
  Sterimol/B4: 5.15181  Sterimol/L: 10.6079 
 
 Surface and Volume Properties
  Accessible surface: 379.082  Positive charged surface: 244.481  Negative charged surface: 134.601  Volume: 212.625
  Hydrophobic surface: 260.116  Hydrophilic surface: 118.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.