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


IBS-ZINC05323235

 MMsINC code: MMs01938993
Type: Neutral
Formula: C20H19ClN2O4
SMILES:   Clc1cc2c(OC(=O)C=C2CCC)cc1OCC(=O)NCc1cccnc1
InChI:   InChI=1/C20H19ClN2O4/c1-2-4-14-7-20(25)27-17-9-18(16(21)8-15(14)17)26-12-19(24)23-11-13-5-3-6-22-10-13/h3,5-10H,2,4,11-12H2,1H3,(H,23,24)

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)=87.4544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.835 g/mol  logS: -5.59884  SlogP: 3.7991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248254  Sterimol/B1: 3.1866  Sterimol/B2: 3.99984  Sterimol/B3: 4.058
  Sterimol/B4: 7.29982  Sterimol/L: 20.7393 
 
 Surface and Volume Properties
  Accessible surface: 664.066  Positive charged surface: 401.933  Negative charged surface: 262.133  Volume: 351.5
  Hydrophobic surface: 497.363  Hydrophilic surface: 166.703
 
 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.