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PUBCHEM-ZINC03640376

 MMsINC code: MMs03030991
Type: Neutral
Formula: C11H19N
SMILES:   N1(CCCC1)CC1CCC=CC1
InChI:   InChI=1/C11H19N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-2,11H,3-10H2/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=15.4415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.28 g/mol  logS: -1.05086  SlogP: 2.4385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148751  Sterimol/B1: 3.26336  Sterimol/B2: 3.60795  Sterimol/B3: 3.74761
  Sterimol/B4: 3.98159  Sterimol/L: 12.1983 
 
 Surface and Volume Properties
  Accessible surface: 395.122  Positive charged surface: 321.828  Negative charged surface: 73.2946  Volume: 193.5
  Hydrophobic surface: 363.611  Hydrophilic surface: 31.511
 
 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


MMs03030992
PUBCHEM-ZINC03640376