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


ACROSORGANICS-ZINC02014816

 MMsINC code: MMs00012323
Type: Neutral
Formula: C8H19N
SMILES:   NC(CCCCCC)C
InChI:   InChI=1/C8H19N/c1-3-4-5-6-7-8(2)9/h8H,3-7,9H2,1-2H3/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)=-3.55977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.247 g/mol  logS: -2.19897  SlogP: 2.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589806  Sterimol/B1: 2.82117  Sterimol/B2: 2.95255  Sterimol/B3: 3.19614
  Sterimol/B4: 3.36535  Sterimol/L: 13.4762 
 
 Surface and Volume Properties
  Accessible surface: 378.522  Positive charged surface: 306.598  Negative charged surface: 71.9239  Volume: 166.75
  Hydrophobic surface: 282.163  Hydrophilic surface: 96.359
 
 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


MMs00012324
ACROSORGANICS-ZINC02014816