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


TYGER-ZINC02525330

 MMsINC code: MMs03950256
Type: Ionized
Formula: C8H18NO+
SMILES:   OCC1CCCCCC1[NH3+]
InChI:   InChI=1/C8H17NO/c9-8-5-3-1-2-4-7(8)6-10/h7-8,10H,1-6,9H2/p+1/t7-,8+/m1/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)=25.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.91589  SlogP: 0.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195666  Sterimol/B1: 2.54318  Sterimol/B2: 3.47273  Sterimol/B3: 3.56315
  Sterimol/B4: 4.67012  Sterimol/L: 9.28782 
 
 Surface and Volume Properties
  Accessible surface: 342.187  Positive charged surface: 288.087  Negative charged surface: 54.0998  Volume: 163.375
  Hydrophobic surface: 239.042  Hydrophilic surface: 103.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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
  search links for this molecule:  
   
Parent related molecule:


MMs03950255
TYGER-ZINC02525330