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


PUBCHEM-ZINC05157176

 MMsINC code: MMs03213632
Type: Ionized
Formula: C5H8NO6P-2
SMILES:   P(OC1CC([NH2+]C1)C(=O)[O-])(=O)([O-])[O-]
InChI:   InChI=1/C5H10NO6P/c7-5(8)4-1-3(2-6-4)12-13(9,10)11/h3-4,6H,1-2H2,(H,7,8)(H2,9,10,11)/p-2/t3-,4+/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)=-8.26968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.094 g/mol  logS: 0.33193  SlogP: -5.7843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182357  Sterimol/B1: 2.46144  Sterimol/B2: 2.78766  Sterimol/B3: 3.99335
  Sterimol/B4: 4.51561  Sterimol/L: 10.7682 
 
 Surface and Volume Properties
  Accessible surface: 350.189  Positive charged surface: 164.026  Negative charged surface: 186.162  Volume: 151.25
  Hydrophobic surface: 97.7556  Hydrophilic surface: 252.4334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 5  Basic groups: 1
  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:


MMs03213631
PUBCHEM-ZINC05157176