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


PUBCHEM-ZINC01532576

 MMsINC code: MMs02813652
Type: Ionized
Formula: C5H9O8P-2
SMILES:   P(OCC(O)C(O)C(=O)CO)(=O)([O-])[O-]
InChI:   InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/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)=5.59489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.093 g/mol  logS: 0.95765  SlogP: -4.9553  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146096  Sterimol/B1: 2.7165  Sterimol/B2: 3.23009  Sterimol/B3: 3.65997
  Sterimol/B4: 4.64514  Sterimol/L: 11.2804 
 
 Surface and Volume Properties
  Accessible surface: 371.796  Positive charged surface: 169.228  Negative charged surface: 202.568  Volume: 163.5
  Hydrophobic surface: 90.937  Hydrophilic surface: 280.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 3  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:


MMs02813651
PUBCHEM-ZINC01532576