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


PUBCHEM-ZINC03581111

 MMsINC code: MMs03016954
Type: Ionized
Formula: C4H9O7P-2
SMILES:   P(OCC(O)C(O)CO)(=O)([O-])[O-]
InChI:   InChI=1/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/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)=-8.49765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.083 g/mol  logS: 1.289  SlogP: -4.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082884  Sterimol/B1: 2.71665  Sterimol/B2: 2.96386  Sterimol/B3: 3.04189
  Sterimol/B4: 4.13431  Sterimol/L: 11.847 
 
 Surface and Volume Properties
  Accessible surface: 344.028  Positive charged surface: 177.868  Negative charged surface: 166.16  Volume: 143.125
  Hydrophobic surface: 112.45  Hydrophilic surface: 231.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03016953
PUBCHEM-ZINC03581111