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


CHEMDIV-ZINC06728420

 MMsINC code: MMs01002976
Type: Tautomer
Formula: C22H22ClNO4
SMILES:   Clc1ccc(cc1)/C(/O)=C\1/C(N(CC(C)C)C(=O)C/1=O)c1cc(OC)ccc1
InChI:   InChI=1/C22H22ClNO4/c1-13(2)12-24-19(15-5-4-6-17(11-15)28-3)18(21(26)22(24)27)20(25)14-7-9-16(23)10-8-14/h4-11,13,19,25H,12H2,1-3H3/b20-18-/t19-/m1/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)=98.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.874 g/mol  logS: -5.37802  SlogP: 4.5218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.259794  Sterimol/B1: 3.73855  Sterimol/B2: 3.76924  Sterimol/B3: 6.38722
  Sterimol/B4: 7.58069  Sterimol/L: 13.8102 
 
 Surface and Volume Properties
  Accessible surface: 613.468  Positive charged surface: 359.396  Negative charged surface: 254.072  Volume: 371.25
  Hydrophobic surface: 463.552  Hydrophilic surface: 149.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01002973
CHEMDIV-ZINC06728420