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


ASINEX-ZINC04658224

 MMsINC code: MMs00357921
Type: Tautomer
Formula: C19H23NO6
SMILES:   O(CC)c1cc(ccc1O)C1C(C(OC)=O)C(=NC(=C)C1C(OC)=O)C
InChI:   InChI=1/C19H23NO6/c1-6-26-14-9-12(7-8-13(14)21)17-15(18(22)24-4)10(2)20-11(3)16(17)19(23)25-5/h7-9,15-17,21H,2,6H2,1,3-5H3/t15-,16+,17+/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)=104.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.394 g/mol  logS: -2.78351  SlogP: 2.4411  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144356  Sterimol/B1: 2.6288  Sterimol/B2: 3.25785  Sterimol/B3: 5.20929
  Sterimol/B4: 7.91219  Sterimol/L: 14.3926 
 
 Surface and Volume Properties
  Accessible surface: 581.936  Positive charged surface: 419.695  Negative charged surface: 162.241  Volume: 337.125
  Hydrophobic surface: 429.395  Hydrophilic surface: 152.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00357918
ASINEX-ZINC04658224