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


CHEMDIV-ZINC04920348

 MMsINC code: MMs00967492
Type: Neutral
Formula: C19H17ClN2O5
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)Nc2cc(OC)ccc2OC)cc1
InChI:   InChI=1/C19H17ClN2O5/c1-26-11-4-6-16(27-2)15(8-11)21-17(23)9-13-12-7-10(20)3-5-14(12)22-18(13)19(24)25/h3-8,22H,9H2,1-2H3,(H,21,23)(H,24,25)

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)=88.0438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.807 g/mol  logS: -4.66361  SlogP: 3.71787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168071  Sterimol/B1: 2.48866  Sterimol/B2: 3.09878  Sterimol/B3: 6.54269
  Sterimol/B4: 8.64258  Sterimol/L: 14.5118 
 
 Surface and Volume Properties
  Accessible surface: 636.758  Positive charged surface: 397.972  Negative charged surface: 235.439  Volume: 340
  Hydrophobic surface: 477.366  Hydrophilic surface: 159.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00967493
CHEMDIV-ZINC04920348