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NCID-ZINC04536514

 MMsINC code: MMs02390370
Type: Tautomer
Formula: C8H17N
SMILES:   NC1CC(CCC1C)C
InChI:   InChI=1/C8H17N/c1-6-3-4-7(2)8(9)5-6/h6-8H,3-5,9H2,1-2H3/t6-,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=16.5493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -1.47003  SlogP: 1.7698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329583  Sterimol/B1: 2.04024  Sterimol/B2: 3.96473  Sterimol/B3: 4.09983
  Sterimol/B4: 4.55091  Sterimol/L: 8.96333 
 
 Surface and Volume Properties
  Accessible surface: 320.566  Positive charged surface: 253.643  Negative charged surface: 66.9237  Volume: 152.125
  Hydrophobic surface: 229.696  Hydrophilic surface: 90.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02390369
NCID-ZINC04536514