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


CHEMBLOCK-ZINC00517826

 MMsINC code: MMs00505000
Type: Neutral
Formula: C15H21N3O6
SMILES:   O1CC(O)C(O)C(O)C1Nc1cc(NC(=O)C)ccc1NC(=O)C
InChI:   InChI=1/C15H21N3O6/c1-7(19)16-9-3-4-10(17-8(2)20)11(5-9)18-15-14(23)13(22)12(21)6-24-15/h3-5,12-15,18,21-23H,6H2,1-2H3,(H,16,19)(H,17,20)/t12-,13-,14+,15+/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)=127.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.348 g/mol  logS: -1.16483  SlogP: -0.5457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791698  Sterimol/B1: 2.11695  Sterimol/B2: 3.5804  Sterimol/B3: 3.76868
  Sterimol/B4: 11.724  Sterimol/L: 14.0994 
 
 Surface and Volume Properties
  Accessible surface: 588.03  Positive charged surface: 393.939  Negative charged surface: 194.091  Volume: 302.875
  Hydrophobic surface: 350.18  Hydrophilic surface: 237.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.