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


CHEMBLOCK-ZINC01438430

 MMsINC code: MMs00525771
Type: Tautomer
Formula: C20H19NO5
SMILES:   Oc1ccc(cc1)C\1N(CC(O)C)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C20H19NO5/c1-12(22)11-21-17(13-7-9-15(23)10-8-13)16(19(25)20(21)26)18(24)14-5-3-2-4-6-14/h2-10,12,17,22-24H,11H2,1H3/b18-16-/t12-,17-/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)=105.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.374 g/mol  logS: -3.62532  SlogP: 2.2902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233317  Sterimol/B1: 3.90211  Sterimol/B2: 5.12116  Sterimol/B3: 5.27407
  Sterimol/B4: 6.29266  Sterimol/L: 13.6061 
 
 Surface and Volume Properties
  Accessible surface: 545.896  Positive charged surface: 343.929  Negative charged surface: 201.967  Volume: 328.625
  Hydrophobic surface: 343.01  Hydrophilic surface: 202.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00525768
CHEMBLOCK-ZINC01438430