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


PUBCHEM-ZINC05131952

 MMsINC code: MMs03206885
Type: Ionized
Formula: C3H6O9P2-4
SMILES:   P(OC(COP(=O)([O-])[O-])CO)(=O)([O-])[O-]
InChI:   InChI=1/C3H10O9P2/c4-1-3(12-14(8,9)10)2-11-13(5,6)7/h3-4H,1-2H2,(H2,5,6,7)(H2,8,9,10)/p-4/t3-/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)=12.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.02 g/mol  logS: 1.15584  SlogP: -6.1025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134951  Sterimol/B1: 2.15039  Sterimol/B2: 2.61437  Sterimol/B3: 3.70624
  Sterimol/B4: 5.25005  Sterimol/L: 11.3372 
 
 Surface and Volume Properties
  Accessible surface: 365.401  Positive charged surface: 108.008  Negative charged surface: 257.393  Volume: 155.125
  Hydrophobic surface: 83.3999  Hydrophilic surface: 282.0011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 6  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03206884
PUBCHEM-ZINC05131952