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


PUBCHEM-ZINC05463170

 MMsINC code: MMs03276950
Type: Ionized
Formula: C8H16O6P-
SMILES:   P(OCC1OC(OC1)(C)C)(OCC)(=O)[O-]
InChI:   InChI=1/C8H17O6P/c1-4-12-15(9,10)13-6-7-5-11-8(2,3)14-7/h7H,4-6H2,1-3H3,(H,9,10)/p-1/t7-/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)=-2.38521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.184 g/mol  logS: -1.06399  SlogP: -0.4108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716447  Sterimol/B1: 2.72598  Sterimol/B2: 3.24634  Sterimol/B3: 3.38692
  Sterimol/B4: 5.08432  Sterimol/L: 14.687 
 
 Surface and Volume Properties
  Accessible surface: 465.67  Positive charged surface: 302.327  Negative charged surface: 163.343  Volume: 207.125
  Hydrophobic surface: 296.534  Hydrophilic surface: 169.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03276949
PUBCHEM-ZINC05463170