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


CHEMBRIDGE-ZINC04845529

 MMsINC code: MMs00801961
Type: Ionized
Formula: C16H28NO4+
SMILES:   O(CCOCC[NH2+]CCCOC)c1cc(OCC)ccc1
InChI:   InChI=1/C16H27NO4/c1-3-20-15-6-4-7-16(14-15)21-13-12-19-11-9-17-8-5-10-18-2/h4,6-7,14,17H,3,5,8-13H2,1-2H3/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)=50.3466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.403 g/mol  logS: -2.04245  SlogP: 1.0806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988914  Sterimol/B1: 2.17015  Sterimol/B2: 3.78357  Sterimol/B3: 6.94011
  Sterimol/B4: 7.58369  Sterimol/L: 18.3791 
 
 Surface and Volume Properties
  Accessible surface: 660.187  Positive charged surface: 552.042  Negative charged surface: 108.145  Volume: 319
  Hydrophobic surface: 586.484  Hydrophilic surface: 73.703
 
 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:


MMs00801960
CHEMBRIDGE-ZINC04845529