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


CHEMBRIDGE-ZINC02830468

 MMsINC code: MMs00721863
Type: Ionized
Formula: C22H22ClN2O4-
SMILES:   Clc1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C22H23ClN2O4/c1-13(2)19(22(28)29)25-21(27)18(12-15-6-10-17(23)11-7-15)24-20(26)16-8-4-14(3)5-9-16/h4-13,19H,1-3H3,(H,24,26)(H,25,27)(H,28,29)/p-1/b18-12+/t19-/m0/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)=95.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.881 g/mol  logS: -6.2381  SlogP: 2.31002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562679  Sterimol/B1: 3.54207  Sterimol/B2: 4.1441  Sterimol/B3: 5.26845
  Sterimol/B4: 6.45658  Sterimol/L: 18.2938 
 
 Surface and Volume Properties
  Accessible surface: 668.134  Positive charged surface: 347.129  Negative charged surface: 321.005  Volume: 389.5
  Hydrophobic surface: 524.772  Hydrophilic surface: 143.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00721862
CHEMBRIDGE-ZINC02830468