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


CHEMBRIDGE-ZINC02355860

 MMsINC code: MMs00708086
Type: Ionized
Formula: C20H14ClN2O6-
SMILES:   Clc1cc(N2C(=O)\C(=C/c3ccc(OC(C(=O)[O-])C)cc3)\C(=O)NC2=O)ccc
1
InChI:   InChI=1/C20H15ClN2O6/c1-11(19(26)27)29-15-7-5-12(6-8-15)9-16-17(24)22-20(28)23(18(16)25)14-4-2-3-13(21)10-14/h2-11H,1H3,(H,26,27)(H,22,24,28)/p-1/b16-9-/t11-/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)=70.1284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.793 g/mol  logS: -5.89714  SlogP: 1.5236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314819  Sterimol/B1: 3.16988  Sterimol/B2: 3.26244  Sterimol/B3: 6.17588
  Sterimol/B4: 6.54476  Sterimol/L: 17.025 
 
 Surface and Volume Properties
  Accessible surface: 642.887  Positive charged surface: 296.109  Negative charged surface: 346.777  Volume: 352.75
  Hydrophobic surface: 395.766  Hydrophilic surface: 247.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00708085
CHEMBRIDGE-ZINC02355860