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


CHEMBLOCK-ZINC04413171

 MMsINC code: MMs00550841
Type: Ionized
Formula: C9H17NO4P-
SMILES:   P(OCC)(=O)(CN1CCCC1C(=O)[O-])C
InChI:   InChI=1/C9H18NO4P/c1-3-14-15(2,13)7-10-6-4-5-8(10)9(11)12/h8H,3-7H2,1-2H3,(H,11,12)/p-1/t8-,15+/m1/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)=56.8741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.212 g/mol  logS: -0.09609  SlogP: -0.9676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115985  Sterimol/B1: 3.33752  Sterimol/B2: 3.62263  Sterimol/B3: 4.06811
  Sterimol/B4: 4.49369  Sterimol/L: 13.434 
 
 Surface and Volume Properties
  Accessible surface: 441.48  Positive charged surface: 295.545  Negative charged surface: 145.935  Volume: 215.5
  Hydrophobic surface: 299.435  Hydrophilic surface: 142.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs00550840
CHEMBLOCK-ZINC04413171