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


IBS-ZINC02352689

 MMsINC code: MMs01840884
Type: Ionized
Formula: C5H7O6P-2
SMILES:   [PH](O)(=O)CC(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C5H9O6P/c6-4(7)1-3(5(8)9)2-12(10)11/h3,12H,1-2H2,(H,6,7)(H,8,9)(H,10,11)/p-2/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)=-1.42688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.079 g/mol  logS: 0.22605  SlogP: -4.1107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201452  Sterimol/B1: 2.57329  Sterimol/B2: 2.9716  Sterimol/B3: 3.94394
  Sterimol/B4: 4.5432  Sterimol/L: 11.1161 
 
 Surface and Volume Properties
  Accessible surface: 339.526  Positive charged surface: 140.337  Negative charged surface: 199.189  Volume: 143.875
  Hydrophobic surface: 85.9686  Hydrophilic surface: 253.5574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  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:


MMs01840883
IBS-ZINC02352689