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


PHARMEK-ZINC01795873

 MMsINC code: MMs02622118
Type: Tautomer
Formula: C23H23ClN2O4
SMILES:   Clc1ccc(cc1)C\1N(CCN2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C23H23ClN2O4/c24-18-8-6-16(7-9-18)20-19(21(27)17-4-2-1-3-5-17)22(28)23(29)26(20)11-10-25-12-14-30-15-13-25/h1-9,20,27H,10-15H2/b21-19+/t20-/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)=138.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.9 g/mol  logS: -4.78626  SlogP: 3.1894  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0704624  Sterimol/B1: 2.82154  Sterimol/B2: 3.58086  Sterimol/B3: 4.74883
  Sterimol/B4: 8.4804  Sterimol/L: 17.6258 
 
 Surface and Volume Properties
  Accessible surface: 658.161  Positive charged surface: 395.136  Negative charged surface: 263.025  Volume: 388.5
  Hydrophobic surface: 556.409  Hydrophilic surface: 101.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:


MMs02622114
PHARMEK-ZINC01795873