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


CHEMBRIDGE-ZINC04842869

 MMsINC code: MMs00800256
Type: Ionized
Formula: C17H28NO4+
SMILES:   O1CC[NH+](CC1)CCOCCOc1cc(OC(C)C)ccc1
InChI:   InChI=1/C17H27NO4/c1-15(2)22-17-5-3-4-16(14-17)21-13-12-20-11-8-18-6-9-19-10-7-18/h3-5,14-15H,6-13H2,1-2H3/p+1

Download   format file 
Drug Similarity  |  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)=84.3562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.414 g/mol  logS: -2.44768  SlogP: 0.7843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099583  Sterimol/B1: 2.86361  Sterimol/B2: 3.44728  Sterimol/B3: 4.98193
  Sterimol/B4: 7.67406  Sterimol/L: 16.5862 
 
 Surface and Volume Properties
  Accessible surface: 636.077  Positive charged surface: 514.137  Negative charged surface: 121.94  Volume: 324.5
  Hydrophobic surface: 556.031  Hydrophilic surface: 80.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs00800255
CHEMBRIDGE-ZINC04842869