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PUBCHEM-ZINC06030914

 MMsINC code: MMs03503426
Type: Neutral
Formula: C8H17N
SMILES:   NC1C(CCCC1C)C
InChI:   InChI=1/C8H17N/c1-6-4-3-5-7(2)8(6)9/h6-8H,3-5,9H2,1-2H3/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=18.9191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -1.15658  SlogP: 1.7698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336535  Sterimol/B1: 2.9831  Sterimol/B2: 3.40235  Sterimol/B3: 4.08753
  Sterimol/B4: 4.26254  Sterimol/L: 8.72131 
 
 Surface and Volume Properties
  Accessible surface: 317.89  Positive charged surface: 249.941  Negative charged surface: 67.949  Volume: 150.5
  Hydrophobic surface: 233.448  Hydrophilic surface: 84.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03503427
PUBCHEM-ZINC06030914