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


ASINEX-ZINC04906826

 MMsINC code: MMs00401842
Type: Neutral
Formula: C18H20N2O4
SMILES:   O(CC(O)Cn1c2c(nc1CO)cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C18H20N2O4/c1-23-14-5-4-6-15(9-14)24-12-13(22)10-20-17-8-3-2-7-16(17)19-18(20)11-21/h2-9,13,21-22H,10-12H2,1H3/t13-/m1/s1

Download   format file 
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)=87.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.368 g/mol  logS: -2.99399  SlogP: 2.5099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568882  Sterimol/B1: 2.50447  Sterimol/B2: 4.82503  Sterimol/B3: 5.22965
  Sterimol/B4: 6.13692  Sterimol/L: 18.203 
 
 Surface and Volume Properties
  Accessible surface: 596.791  Positive charged surface: 402.671  Negative charged surface: 194.12  Volume: 315.5
  Hydrophobic surface: 480.34  Hydrophilic surface: 116.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.