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


ASINEX-ZINC05007855

 MMsINC code: MMs00435099
Type: Neutral
Formula: C20H22N2O5
SMILES:   o1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C20H22N2O5/c1-13(2)11-17(20(25)26)22-19(24)16(12-15-9-6-10-27-15)21-18(23)14-7-4-3-5-8-14/h3-10,12-13,17H,11H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/b16-12+/t17-/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)=104.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -5.34968  SlogP: 2.666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503161  Sterimol/B1: 2.38869  Sterimol/B2: 3.37839  Sterimol/B3: 4.93211
  Sterimol/B4: 9.15207  Sterimol/L: 16.4712 
 
 Surface and Volume Properties
  Accessible surface: 615.833  Positive charged surface: 360.891  Negative charged surface: 254.942  Volume: 353.25
  Hydrophobic surface: 458.145  Hydrophilic surface: 157.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00435100
ASINEX-ZINC05007855