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


IBS-ZINC00196478

 MMsINC code: MMs01732100
Type: Neutral
Formula: C8H17N2O4P
SMILES:   P(O)(=O)(CN1CCOCC1)CN(C=O)C
InChI:   InChI=1/C8H17N2O4P/c1-9(6-11)7-15(12,13)8-10-2-4-14-5-3-10/h6H,2-5,7-8H2,1H3,(H,12,13)

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)=74.3239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.208 g/mol  logS: 1.42513  SlogP: -1.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958569  Sterimol/B1: 2.53883  Sterimol/B2: 2.7996  Sterimol/B3: 4.03772
  Sterimol/B4: 4.74843  Sterimol/L: 13.1791 
 
 Surface and Volume Properties
  Accessible surface: 437.462  Positive charged surface: 355.417  Negative charged surface: 82.0451  Volume: 213.125
  Hydrophobic surface: 312.041  Hydrophilic surface: 125.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01732101
IBS-ZINC00196478