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


PUBCHEM-ZINC05434513

 MMsINC code: MMs03268998
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC(CC(O)=O)CN(N=O)C(C)(C)C
InChI:   InChI=1/C8H16N2O4/c1-8(2,3)10(9-14)5-6(11)4-7(12)13/h6,11H,4-5H2,1-3H3,(H,12,13)/t6-/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)=41.2126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: -0.44768  SlogP: 0.6039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171721  Sterimol/B1: 2.27507  Sterimol/B2: 2.41866  Sterimol/B3: 4.34982
  Sterimol/B4: 6.05002  Sterimol/L: 12.2082 
 
 Surface and Volume Properties
  Accessible surface: 397.682  Positive charged surface: 239.338  Negative charged surface: 158.345  Volume: 190.75
  Hydrophobic surface: 222.66  Hydrophilic surface: 175.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03268999
PUBCHEM-ZINC05434513