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


NCID-ZINC01720078

 MMsINC code: MMs02345065
Type: Neutral
Formula: C8H18NO+
SMILES:   O1CC[N+](CC1)(CCC)C
InChI:   InChI=1/C8H18NO/c1-3-4-9(2)5-7-10-8-6-9/h3-8H2,1-2H3/q+1

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)=71.8786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.17851  SlogP: 0.8732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21011  Sterimol/B1: 2.96209  Sterimol/B2: 3.602  Sterimol/B3: 3.64391
  Sterimol/B4: 3.99481  Sterimol/L: 10.5562 
 
 Surface and Volume Properties
  Accessible surface: 338.361  Positive charged surface: 297.513  Negative charged surface: 40.8478  Volume: 162.25
  Hydrophobic surface: 274.351  Hydrophilic surface: 64.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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: no related molecules available.