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


CHEMBLOCK-ZINC03115751

 MMsINC code: MMs00536755
Type: Ionized
Formula: C7H11NO6P-3
SMILES:   P(=O)([O-])(CCC(=O)[O-])CNCCC(=O)[O-]
InChI:   InChI=1/C7H14NO6P/c9-6(10)1-3-8-5-15(13,14)4-2-7(11)12/h8H,1-5H2,(H,9,10)(H,11,12)(H,13,14)/p-3

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)=36.7997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.14 g/mol  logS: 1.16798  SlogP: -4.6183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060421  Sterimol/B1: 2.31516  Sterimol/B2: 2.87126  Sterimol/B3: 3.57273
  Sterimol/B4: 4.09271  Sterimol/L: 15.3774 
 
 Surface and Volume Properties
  Accessible surface: 423.971  Positive charged surface: 210.9  Negative charged surface: 213.071  Volume: 190.25
  Hydrophobic surface: 159.022  Hydrophilic surface: 264.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 6  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00536754
CHEMBLOCK-ZINC03115751