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


IBS-ZINC01217673

 MMsINC code: MMs01762652
Type: Neutral
Formula: C21H21ClN2O4
SMILES:   Clc1ccccc1-c1c(noc1C)C(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H21ClN2O4/c1-13-19(15-6-4-5-7-16(15)22)20(24-28-13)21(25)23-11-10-14-8-9-17(26-2)18(12-14)27-3/h4-9,12H,10-11H2,1-3H3,(H,23,25)

Download   format file 
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)=112.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.862 g/mol  logS: -5.73447  SlogP: 4.29309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102864  Sterimol/B1: 2.7278  Sterimol/B2: 3.40207  Sterimol/B3: 6.1174
  Sterimol/B4: 7.40044  Sterimol/L: 18.3982 
 
 Surface and Volume Properties
  Accessible surface: 685.672  Positive charged surface: 428.299  Negative charged surface: 257.373  Volume: 372.5
  Hydrophobic surface: 604.727  Hydrophilic surface: 80.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.