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


CHEMBRIDGE-ZINC04948709

 MMsINC code: MMs00812878
Type: Ionized
Formula: C12H26NO8P2-
SMILES:   P(OCC)(OCC)(=O)CN(CC(=O)[O-])CP(OCC)(OCC)=O
InChI:   InChI=1/C12H27NO8P2/c1-5-18-22(16,19-6-2)10-13(9-12(14)15)11-23(17,20-7-3)21-8-4/h5-11H2,1-4H3,(H,14,15)/p-1

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)=69.6828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.287 g/mol  logS: -0.50624  SlogP: -0.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211383  Sterimol/B1: 2.5186  Sterimol/B2: 4.55598  Sterimol/B3: 5.01748
  Sterimol/B4: 8.60774  Sterimol/L: 15.2834 
 
 Surface and Volume Properties
  Accessible surface: 611.152  Positive charged surface: 431.196  Negative charged surface: 179.956  Volume: 334.25
  Hydrophobic surface: 416.201  Hydrophilic surface: 194.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00812877
CHEMBRIDGE-ZINC04948709