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


NCID-ZINC00641556

 MMsINC code: MMs02217738
Type: Neutral
Formula: C17H19ClN2O5
SMILES:   Clc1cc(NC(=O)Nc2cc(OC)ccc2OC)c(OC)cc1OC
InChI:   InChI=1/C17H19ClN2O5/c1-22-10-5-6-14(23-2)12(7-10)19-17(21)20-13-8-11(18)15(24-3)9-16(13)25-4/h5-9H,1-4H3,(H2,19,20,21)

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)=113.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.801 g/mol  logS: -4.18786  SlogP: 4.0184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484691  Sterimol/B1: 2.5223  Sterimol/B2: 2.74846  Sterimol/B3: 5.34601
  Sterimol/B4: 9.00767  Sterimol/L: 16.612 
 
 Surface and Volume Properties
  Accessible surface: 621.177  Positive charged surface: 466.627  Negative charged surface: 154.55  Volume: 324.75
  Hydrophobic surface: 543.11  Hydrophilic surface: 78.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.