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


PUBCHEM-ZINC03746137

 MMsINC code: MMs03068241
Type: Ionized
Formula: C22H23ClNO3-
SMILES:   Clc1cc(-c2[nH]c3c(cc(cc3)C(C)(C)C)c2CC(=O)[O-])c(OCC)cc1
InChI:   InChI=1/C22H24ClNO3/c1-5-27-19-9-7-14(23)11-17(19)21-16(12-20(25)26)15-10-13(22(2,3)4)6-8-18(15)24-21/h6-11,24H,5,12H2,1-4H3,(H,25,26)/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)=76.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.883 g/mol  logS: -7.49274  SlogP: 4.47687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929985  Sterimol/B1: 2.23346  Sterimol/B2: 2.51786  Sterimol/B3: 4.96899
  Sterimol/B4: 9.39698  Sterimol/L: 16.3982 
 
 Surface and Volume Properties
  Accessible surface: 634.86  Positive charged surface: 353.533  Negative charged surface: 277.029  Volume: 370.625
  Hydrophobic surface: 477.225  Hydrophilic surface: 157.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs03068240
PUBCHEM-ZINC03746137