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


CHEMDIV-ZINC04920487

 MMsINC code: MMs00967560
Type: Neutral
Formula: C20H19ClN2O5
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(C)c2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C20H19ClN2O5/c1-23(16-7-5-12(27-2)9-17(16)28-3)18(24)10-14-13-8-11(21)4-6-15(13)22-19(14)20(25)26/h4-9,22H,10H2,1-3H3,(H,25,26)

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)=105.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.834 g/mol  logS: -4.55762  SlogP: 3.74217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128277  Sterimol/B1: 1.97784  Sterimol/B2: 5.4145  Sterimol/B3: 6.31827
  Sterimol/B4: 7.13118  Sterimol/L: 15.9977 
 
 Surface and Volume Properties
  Accessible surface: 648.773  Positive charged surface: 419.169  Negative charged surface: 225.92  Volume: 357.625
  Hydrophobic surface: 517.3  Hydrophilic surface: 131.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00967561
CHEMDIV-ZINC04920487