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


CHEMBRIDGE-ZINC02089278

 MMsINC code: MMs00702151
Type: Neutral
Formula: C21H16ClNO5
SMILES:   Clc1ccc(N2C(C)=C(C(OC)=O)\C(=C/c3ccc(cc3)C(O)=O)\C2=O)cc1
InChI:   InChI=1/C21H16ClNO5/c1-12-18(21(27)28-2)17(11-13-3-5-14(6-4-13)20(25)26)19(24)23(12)16-9-7-15(22)8-10-16/h3-11H,1-2H3,(H,25,26)/b17-11-

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)=123.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.814 g/mol  logS: -5.61331  SlogP: 3.9154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742127  Sterimol/B1: 3.27955  Sterimol/B2: 3.73672  Sterimol/B3: 6.26165
  Sterimol/B4: 8.52673  Sterimol/L: 15.5797 
 
 Surface and Volume Properties
  Accessible surface: 643.479  Positive charged surface: 357.168  Negative charged surface: 286.311  Volume: 355.5
  Hydrophobic surface: 500.977  Hydrophilic surface: 142.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00702152
CHEMBRIDGE-ZINC02089278