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


AURORAFEINCHEMIE-ZINC03953318

 MMsINC code: MMs00458314
Type: Neutral
Formula: C13H15N2O6P
SMILES:   P(OC)(OC)(=O)C(O)c1n(ccc1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H15N2O6P/c1-20-22(19,21-2)13(16)12-7-4-8-14(12)10-5-3-6-11(9-10)15(17)18/h3-9,13,16H,1-2H3/t13-/m0/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)=107.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.245 g/mol  logS: -2.16171  SlogP: 1.8876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963726  Sterimol/B1: 2.53044  Sterimol/B2: 3.72928  Sterimol/B3: 4.52513
  Sterimol/B4: 8.06258  Sterimol/L: 14.8071 
 
 Surface and Volume Properties
  Accessible surface: 522.041  Positive charged surface: 295.126  Negative charged surface: 226.915  Volume: 275.875
  Hydrophobic surface: 359.122  Hydrophilic surface: 162.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.