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


NCID-ZINC01561204

 MMsINC code: MMs02223422
Type: Ionized
Formula: C9H22NO+
SMILES:   OC(C([NH3+])CCCCCC)C
InChI:   InChI=1/C9H21NO/c1-3-4-5-6-7-9(10)8(2)11/h8-9,11H,3-7,10H2,1-2H3/p+1/t8-,9+/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)=16.9095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.281 g/mol  logS: -1.97204  SlogP: 0.9481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461148  Sterimol/B1: 2.65576  Sterimol/B2: 3.08784  Sterimol/B3: 3.37745
  Sterimol/B4: 3.92843  Sterimol/L: 14.8686 
 
 Surface and Volume Properties
  Accessible surface: 426.429  Positive charged surface: 352.811  Negative charged surface: 73.6182  Volume: 193.375
  Hydrophobic surface: 292.262  Hydrophilic surface: 134.167
 
 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:


MMs02223421
NCID-ZINC01561204