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


CHEMBLOCK-ZINC01227726

 MMsINC code: MMs00517687
Type: Ionized
Formula: C7H12NO4P-2
SMILES:   P(=O)([O-])(CN1CCCC1C(=O)[O-])C
InChI:   InChI=1/C7H14NO4P/c1-13(11,12)5-8-4-2-3-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2/t6-/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)=72.2893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.15 g/mol  logS: 0.50478  SlogP: -2.6438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267009  Sterimol/B1: 2.34454  Sterimol/B2: 3.91159  Sterimol/B3: 4.73236
  Sterimol/B4: 4.8379  Sterimol/L: 10.209 
 
 Surface and Volume Properties
  Accessible surface: 368.955  Positive charged surface: 203.915  Negative charged surface: 165.04  Volume: 177
  Hydrophobic surface: 201.544  Hydrophilic surface: 167.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs00517686
CHEMBLOCK-ZINC01227726