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


ASINEX-ZINC05005318

 MMsINC code: MMs00433687
Type: Neutral
Formula: C18H28N2O8
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1cc(NC2OC(C)C(O)C(O)C2O)ccc1
InChI:   InChI=1/C18H28N2O8/c1-7-11(21)13(23)15(25)17(27-7)19-9-4-3-5-10(6-9)20-18-16(26)14(24)12(22)8(2)28-18/h3-8,11-26H,1-2H3/t7-,8+,11+,12-,13+,14-,15+,16-,17-,18+

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)=176.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.428 g/mol  logS: -0.7614  SlogP: -1.8346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917766  Sterimol/B1: 2.32658  Sterimol/B2: 4.18243  Sterimol/B3: 5.69794
  Sterimol/B4: 6.25262  Sterimol/L: 16.6144 
 
 Surface and Volume Properties
  Accessible surface: 654.034  Positive charged surface: 463.844  Negative charged surface: 190.189  Volume: 358.25
  Hydrophobic surface: 358.67  Hydrophilic surface: 295.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.