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


CHEMBLOCK-ZINC04685903

 MMsINC code: MMs00568434
Type: Ionized
Formula: C20H16ClN2O4-
SMILES:   Clc1cc(ccc1)C(NC(=O)c1c(noc1C)-c1ccccc1)CC(=O)[O-]
InChI:   InChI=1/C20H17ClN2O4/c1-12-18(19(23-27-12)13-6-3-2-4-7-13)20(26)22-16(11-17(24)25)14-8-5-9-15(21)10-14/h2-10,16H,11H2,1H3,(H,22,26)(H,24,25)/p-1/t16-/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)=27.7182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.811 g/mol  logS: -5.52633  SlogP: 3.01002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102085  Sterimol/B1: 2.50328  Sterimol/B2: 3.57279  Sterimol/B3: 4.74545
  Sterimol/B4: 10.7679  Sterimol/L: 14.8251 
 
 Surface and Volume Properties
  Accessible surface: 575.135  Positive charged surface: 256.952  Negative charged surface: 318.183  Volume: 344.625
  Hydrophobic surface: 452.23  Hydrophilic surface: 122.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00568433
CHEMBLOCK-ZINC04685903