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


ASINEX-ZINC00798805

 MMsINC code: MMs00169162
Type: Neutral
Formula: C21H20N2O5
SMILES:   O1c2cc(ccc2OC1)C1N(N=C(C1)c1ccccc1)C(=O)CCCC(O)=O
InChI:   InChI=1/C21H20N2O5/c24-20(7-4-8-21(25)26)23-17(12-16(22-23)14-5-2-1-3-6-14)15-9-10-18-19(11-15)28-13-27-18/h1-3,5-6,9-11,17H,4,7-8,12-13H2,(H,25,26)/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)=85.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -3.67827  SlogP: 3.4434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905989  Sterimol/B1: 2.74213  Sterimol/B2: 3.5942  Sterimol/B3: 4.43277
  Sterimol/B4: 12.9142  Sterimol/L: 16.985 
 
 Surface and Volume Properties
  Accessible surface: 658.298  Positive charged surface: 418.872  Negative charged surface: 239.427  Volume: 355.25
  Hydrophobic surface: 471.61  Hydrophilic surface: 186.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules


MMs00169163
ASINEX-ZINC00798805