logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03739092

 MMsINC code: MMs03065659
Type: Neutral
Formula: C8H17N
SMILES:   NC(CCCC)C1CC1
InChI:   InChI=1/C8H17N/c1-2-3-4-8(9)7-5-6-7/h7-8H,2-6,9H2,1H3/t8-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=10.0131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -1.47003  SlogP: 1.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920598  Sterimol/B1: 2.6631  Sterimol/B2: 3.29625  Sterimol/B3: 3.35436
  Sterimol/B4: 3.86156  Sterimol/L: 12.2452 
 
 Surface and Volume Properties
  Accessible surface: 361.232  Positive charged surface: 277.185  Negative charged surface: 84.0472  Volume: 160.125
  Hydrophobic surface: 252.679  Hydrophilic surface: 108.553
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03065660
PUBCHEM-ZINC03739092