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


PUBCHEM-ZINC05833553

 MMsINC code: MMs03406769
Type: Neutral
Formula: C7H14N2O4
SMILES:   OC(CC(O)=O)CN(N=O)CCC
InChI:   InChI=1/C7H14N2O4/c1-2-3-9(8-13)5-6(10)4-7(11)12/h6,10H,2-5H2,1H3,(H,11,12)/t6-/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)=23.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.199 g/mol  logS: 0.00497  SlogP: 0.2154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864835  Sterimol/B1: 2.45316  Sterimol/B2: 2.92841  Sterimol/B3: 3.15138
  Sterimol/B4: 5.92987  Sterimol/L: 13.0788 
 
 Surface and Volume Properties
  Accessible surface: 395.427  Positive charged surface: 249.897  Negative charged surface: 145.531  Volume: 176.875
  Hydrophobic surface: 245.295  Hydrophilic surface: 150.132
 
 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


MMs03406770
PUBCHEM-ZINC05833553