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PUBCHEM-ZINC02018516

MMsINC code: MMs02854146

Type: Neutral
Formula: C11H23N
SMILES:   N(C(CCCCCC)C)C1CC1
InChI:   InChI=1/C11H23N/c1-3-4-5-6-7-10(2)12-11-8-9-11/h10-12H,3-9H2,1-2H3/t10-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=6.33284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.312 g/mol  logS: -2.82693  SlogP: 3.0973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513785  Sterimol/B1: 2.75348  Sterimol/B2: 3.09961  Sterimol/B3: 3.48399
  Sterimol/B4: 5.61938  Sterimol/L: 14.7769 
 
 Surface and Volume Properties
  Accessible surface: 456.085  Positive charged surface: 353.33  Negative charged surface: 102.755  Volume: 211.625
  Hydrophobic surface: 366.071  Hydrophilic surface: 90.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02854147
PUBCHEM-ZINC02018516