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


PUBCHEM-ZINC04472845

 MMsINC code: MMs03124023
Type: Ionized
Formula: C19H32NO4+
SMILES:   O(CCOCC[NH+]1CC(CC(C1)C)C)c1c(OC)cccc1OC
InChI:   InChI=1/C19H31NO4/c1-15-12-16(2)14-20(13-15)8-9-23-10-11-24-19-17(21-3)6-5-7-18(19)22-4/h5-7,15-16H,8-14H2,1-4H3/p+1/t15-,16+

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)=81.2596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.468 g/mol  logS: -2.70985  SlogP: 1.66  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157695  Sterimol/B1: 2.39639  Sterimol/B2: 3.19047  Sterimol/B3: 7.19147
  Sterimol/B4: 7.58343  Sterimol/L: 14.6761 
 
 Surface and Volume Properties
  Accessible surface: 612.477  Positive charged surface: 517.369  Negative charged surface: 95.1086  Volume: 362.25
  Hydrophobic surface: 551.757  Hydrophilic surface: 60.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03124022
PUBCHEM-ZINC04472845