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


PUBCHEM-ZINC01210657

 MMsINC code: MMs02788555
Type: Neutral
Formula: C22H14N2O6
SMILES:   Oc1ccc(cc1N1C(=O)c2c(ccc(c2)C(=O)c2cc([N+](=O)[O-])ccc2)C1=O
)C
InChI:   InChI=1/C22H14N2O6/c1-12-5-8-19(25)18(9-12)23-21(27)16-7-6-14(11-17(16)22(23)28)20(26)13-3-2-4-15(10-13)24(29)30/h2-11,25H,1H3

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)=149.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.362 g/mol  logS: -6.7336  SlogP: 3.64042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069386  Sterimol/B1: 2.38698  Sterimol/B2: 5.33248  Sterimol/B3: 5.93992
  Sterimol/B4: 6.02687  Sterimol/L: 17.5346 
 
 Surface and Volume Properties
  Accessible surface: 625.494  Positive charged surface: 290.722  Negative charged surface: 334.772  Volume: 347.75
  Hydrophobic surface: 408.543  Hydrophilic surface: 216.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.