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


CHEMBRIDGE-ZINC03684095

 MMsINC code: MMs00754531
Type: Ionized
Formula: C12H24NO+
SMILES:   OCC[NH+](CC1CCC=CC1)CCC
InChI:   InChI=1/C12H23NO/c1-2-8-13(9-10-14)11-12-6-4-3-5-7-12/h3-4,12,14H,2,5-11H2,1H3/p+1/t12-/m0/s1

Download   format file 
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)=20.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.33 g/mol  logS: -0.80053  SlogP: 0.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206603  Sterimol/B1: 2.14583  Sterimol/B2: 3.8264  Sterimol/B3: 4.11998
  Sterimol/B4: 7.3682  Sterimol/L: 11.9316 
 
 Surface and Volume Properties
  Accessible surface: 451.861  Positive charged surface: 373.053  Negative charged surface: 78.8083  Volume: 232.375
  Hydrophobic surface: 350.863  Hydrophilic surface: 100.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00754530
CHEMBRIDGE-ZINC03684095