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


ASINEX-ZINC01757254

 MMsINC code: MMs00256402
Type: Tautomer
Formula: C21H21NO6
SMILES:   O(C)c1ccc(cc1)/C(/O)=C\1/C(N(CCOC)C(=O)C/1=O)c1cc(O)ccc1
InChI:   InChI=1/C21H21NO6/c1-27-11-10-22-18(14-4-3-5-15(23)12-14)17(20(25)21(22)26)19(24)13-6-8-16(28-2)9-7-13/h3-9,12,18,23-24H,10-11H2,1-2H3/b19-17-/t18-/m0/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)=110.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.4 g/mol  logS: -3.69367  SlogP: 2.5644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.281866  Sterimol/B1: 2.53453  Sterimol/B2: 4.37811  Sterimol/B3: 5.69754
  Sterimol/B4: 8.51624  Sterimol/L: 14.5827 
 
 Surface and Volume Properties
  Accessible surface: 599.835  Positive charged surface: 418.948  Negative charged surface: 180.887  Volume: 355.125
  Hydrophobic surface: 443.642  Hydrophilic surface: 156.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs00256399
ASINEX-ZINC01757254