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


ASINEX-ZINC02267945

 MMsINC code: MMs00266748
Type: Neutral
Formula: C15H20N2O6
SMILES:   O(C(=O)C(NC(=O)c1cc([O-])c[nH+]c1)CCC(OCC)=O)CC
InChI:   InChI=1/C15H20N2O6/c1-3-22-13(19)6-5-12(15(21)23-4-2)17-14(20)10-7-11(18)9-16-8-10/h7-9,12,18H,3-6H2,1-2H3,(H,17,20)/t12-/m0/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)=44.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.333 g/mol  logS: -1.70143  SlogP: 0.6493  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0746712  Sterimol/B1: 3.09986  Sterimol/B2: 3.2175  Sterimol/B3: 4.83263
  Sterimol/B4: 11.2977  Sterimol/L: 15.4524 
 
 Surface and Volume Properties
  Accessible surface: 612.979  Positive charged surface: 416.284  Negative charged surface: 196.695  Volume: 301.25
  Hydrophobic surface: 357.742  Hydrophilic surface: 255.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  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.