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


PUBCHEM-ZINC05831846

 MMsINC code: MMs03405962
Type: Neutral
Formula: C13H20N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(CCCC)C(=O)NC1=O
InChI:   InChI=1/C13H20N2O6/c1-2-3-4-7-5-15(13(20)14-11(7)19)12-10(18)9(17)8(6-16)21-12/h5,8-10,12,16-18H,2-4,6H2,1H3,(H,14,19,20)/t8-,9-,10-,12-/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)=44.2161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.311 g/mol  logS: -1.43426  SlogP: -0.9487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117305  Sterimol/B1: 2.58712  Sterimol/B2: 3.6132  Sterimol/B3: 5.85265
  Sterimol/B4: 5.86506  Sterimol/L: 15.7446 
 
 Surface and Volume Properties
  Accessible surface: 533.511  Positive charged surface: 380.965  Negative charged surface: 152.546  Volume: 268.25
  Hydrophobic surface: 262.767  Hydrophilic surface: 270.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.