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


PUBCHEM-ZINC01529639

 MMsINC code: MMs02812966
Type: Ionized
Formula: C6H14N2O6P-
SMILES:   P(OC(CCC([NH3+])C(=O)[O-])C[NH3+])(=O)([O-])[O-]
InChI:   InChI=1/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4-,5-/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)=-116.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.16 g/mol  logS: 0.68761  SlogP: -6.4874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109673  Sterimol/B1: 2.41124  Sterimol/B2: 3.01541  Sterimol/B3: 3.04796
  Sterimol/B4: 6.20966  Sterimol/L: 11.5406 
 
 Surface and Volume Properties
  Accessible surface: 376.759  Positive charged surface: 227.785  Negative charged surface: 148.975  Volume: 185.5
  Hydrophobic surface: 126.178  Hydrophilic surface: 250.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 5  Basic groups: 2
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02812965
PUBCHEM-ZINC01529639