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


IBS-ZINC04729574

 MMsINC code: MMs01890046
Type: Ionized
Formula: C18H24NO3+
SMILES:   O1CCC([NH2+]CC(O)COc2c3c(ccc2)cccc3)CC1
InChI:   InChI=1/C18H23NO3/c20-16(12-19-15-8-10-21-11-9-15)13-22-18-7-3-5-14-4-1-2-6-17(14)18/h1-7,15-16,19-20H,8-13H2/p+1/t16-/m0/s1

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)=61.2155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -3.54817  SlogP: 1.3219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282836  Sterimol/B1: 3.08935  Sterimol/B2: 3.1825  Sterimol/B3: 3.47366
  Sterimol/B4: 6.94072  Sterimol/L: 17.8855 
 
 Surface and Volume Properties
  Accessible surface: 578.369  Positive charged surface: 410.404  Negative charged surface: 156.584  Volume: 310.875
  Hydrophobic surface: 515.54  Hydrophilic surface: 62.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01890045
IBS-ZINC04729574