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


NCID-ZINC01717431

 MMsINC code: MMs02342857
Type: Ionized
Formula: C9H20NO+
SMILES:   OC1CC([NH+](C)C)CCCC1
InChI:   InChI=1/C9H19NO/c1-10(2)8-5-3-4-6-9(11)7-8/h8-9,11H,3-7H2,1-2H3/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)=29.2914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.265 g/mol  logS: -0.41919  SlogP: -0.1755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212576  Sterimol/B1: 2.486  Sterimol/B2: 3.66449  Sterimol/B3: 4.21516
  Sterimol/B4: 4.83601  Sterimol/L: 10.4718 
 
 Surface and Volume Properties
  Accessible surface: 365.228  Positive charged surface: 319.599  Negative charged surface: 45.6287  Volume: 182.5
  Hydrophobic surface: 266.738  Hydrophilic surface: 98.49
 
 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:


MMs02342856
NCID-ZINC01717431