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


PUBCHEM-ZINC02556397

 MMsINC code: MMs02900474
Type: Ionized
Formula: C6H10O7P-3
SMILES:   P(OCCC(O)(CC(=O)[O-])C)(=O)([O-])[O-]
InChI:   InChI=1/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/p-3/t6-/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)=2.75353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.113 g/mol  logS: 0.21673  SlogP: -3.9574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122594  Sterimol/B1: 2.03877  Sterimol/B2: 3.21036  Sterimol/B3: 3.25921
  Sterimol/B4: 5.47418  Sterimol/L: 12.7057 
 
 Surface and Volume Properties
  Accessible surface: 387.249  Positive charged surface: 161.71  Negative charged surface: 225.539  Volume: 170.875
  Hydrophobic surface: 125.263  Hydrophilic surface: 261.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 5  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:


MMs02900473
PUBCHEM-ZINC02556397