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


IBS-ZINC00293660

 MMsINC code: MMs01734505
Type: Ionized
Formula: C19H24NO4+
SMILES:   O(C)c1ccc(cc1O)C[NH+]1CCc2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C19H23NO4/c1-22-17-5-4-13(8-16(17)21)11-20-7-6-14-9-18(23-2)19(24-3)10-15(14)12-20/h4-5,8-10,21H,6-7,11-12H2,1-3H3/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)=80.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.404 g/mol  logS: -2.9729  SlogP: 2.09197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965374  Sterimol/B1: 2.22154  Sterimol/B2: 4.86051  Sterimol/B3: 5.75516
  Sterimol/B4: 6.689  Sterimol/L: 17.5369 
 
 Surface and Volume Properties
  Accessible surface: 610.646  Positive charged surface: 497.336  Negative charged surface: 113.31  Volume: 330.375
  Hydrophobic surface: 529.898  Hydrophilic surface: 80.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01734504
IBS-ZINC00293660