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


PUBCHEM-ZINC05274048

 MMsINC code: MMs03229269
Type: Ionized
Formula: C6H11O8PS-2
SMILES:   S1C(COP(=O)([O-])[O-])C(O)C(O)C(O)C1O
InChI:   InChI=1/C6H13O8PS/c7-3-2(1-14-15(11,12)13)16-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4-,5-,6+/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)=10.4605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.186 g/mol  logS: 0.47009  SlogP: -4.722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131137  Sterimol/B1: 2.84051  Sterimol/B2: 3.10697  Sterimol/B3: 3.40435
  Sterimol/B4: 4.96198  Sterimol/L: 12.0782 
 
 Surface and Volume Properties
  Accessible surface: 388.772  Positive charged surface: 177.147  Negative charged surface: 211.625  Volume: 192.125
  Hydrophobic surface: 110.258  Hydrophilic surface: 278.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03229268
PUBCHEM-ZINC05274048