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


CHEMDIV-ZINC04880925

 MMsINC code: MMs00960244
Type: Neutral
Formula: C20H19ClN2O6
SMILES:   Clc1cc(OC)c(NC(=O)c2noc(c2)-c2cc(OC)c(OC)cc2)cc1OC
InChI:   InChI=1/C20H19ClN2O6/c1-25-15-6-5-11(7-19(15)28-4)16-10-14(23-29-16)20(24)22-13-9-17(26-2)12(21)8-18(13)27-3/h5-10H,1-4H3,(H,22,24)

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)=145.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.833 g/mol  logS: -5.48513  SlogP: 4.2817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019332  Sterimol/B1: 2.49925  Sterimol/B2: 4.0736  Sterimol/B3: 4.07988
  Sterimol/B4: 7.9201  Sterimol/L: 20.6827 
 
 Surface and Volume Properties
  Accessible surface: 705.224  Positive charged surface: 483.99  Negative charged surface: 221.234  Volume: 365.5
  Hydrophobic surface: 602.23  Hydrophilic surface: 102.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.