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


PUBCHEM-ZINC01529964

 MMsINC code: MMs02813176
Type: Neutral
Formula: C6H11O9P
SMILES:   P(OCC(=O)C(O)C(O)CC(O)=O)(O)(O)=O
InChI:   InChI=1/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,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)=-45.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.119 g/mol  logS: 1.02039  SlogP: -3.2089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0735283  Sterimol/B1: 3.03079  Sterimol/B2: 3.67622  Sterimol/B3: 3.86659
  Sterimol/B4: 4.09583  Sterimol/L: 14.4358 
 
 Surface and Volume Properties
  Accessible surface: 430.706  Positive charged surface: 233.077  Negative charged surface: 197.629  Volume: 189.25
  Hydrophobic surface: 82.4821  Hydrophilic surface: 348.2239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02813177
PUBCHEM-ZINC01529964