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


PUBCHEM-ZINC02036502

 MMsINC code: MMs02861328
Type: Neutral
Formula: C14H19N2O5P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OCC)(=O)CCCCCC#N
InChI:   InChI=1/C14H19N2O5P/c1-2-20-22(19,12-6-4-3-5-11-15)21-14-9-7-13(8-10-14)16(17)18/h7-10H,2-6,12H2,1H3/t22-/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)=48.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.289 g/mol  logS: -3.2955  SlogP: 3.21698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757306  Sterimol/B1: 2.42069  Sterimol/B2: 3.41541  Sterimol/B3: 3.46304
  Sterimol/B4: 11.0826  Sterimol/L: 16.8735 
 
 Surface and Volume Properties
  Accessible surface: 593.284  Positive charged surface: 351.679  Negative charged surface: 241.605  Volume: 296.75
  Hydrophobic surface: 376.648  Hydrophilic surface: 216.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.