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


PUBCHEM-ZINC05112556

 MMsINC code: MMs03200988
Type: Ionized
Formula: C4H3O8P-2
SMILES:   P(O\C(=C/C(=O)[O-])\C(=O)[O-])(O)(O)=O
InChI:   InChI=1/C4H5O8P/c5-3(6)1-2(4(7)8)12-13(9,10)11/h1H,(H,5,6)(H,7,8)(H2,9,10,11)/p-2/b2-1-

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)=-65.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.034 g/mol  logS: -0.13775  SlogP: -4.5908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765194  Sterimol/B1: 2.68176  Sterimol/B2: 3.4237  Sterimol/B3: 4.134
  Sterimol/B4: 4.42567  Sterimol/L: 10.1913 
 
 Surface and Volume Properties
  Accessible surface: 332.739  Positive charged surface: 99.4631  Negative charged surface: 233.276  Volume: 134.25
  Hydrophobic surface: 22.2815  Hydrophilic surface: 310.4575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03200987
PUBCHEM-ZINC05112556