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


OTAVA-ZINC05009313

 MMsINC code: MMs02586447
Type: Ionized
Formula: C22H14N2O4-2
SMILES:   O=C([O-])c1cnc2c(ccc3c2cccc3)c1Nc1ccc(cc1)CC(=O)[O-]
InChI:   InChI=1/C22H16N2O4/c25-19(26)11-13-5-8-15(9-6-13)24-21-17-10-7-14-3-1-2-4-16(14)20(17)23-12-18(21)22(27)28/h1-10,12H,11H2,(H,23,24)(H,25,26)(H,27,28)/p-2

Download   format file 
Drug Similarity  |  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)=94.9284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.364 g/mol  logS: -5.99279  SlogP: 1.78747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500579  Sterimol/B1: 2.44269  Sterimol/B2: 3.14311  Sterimol/B3: 3.68218
  Sterimol/B4: 10.0196  Sterimol/L: 16.5915 
 
 Surface and Volume Properties
  Accessible surface: 600.057  Positive charged surface: 297.931  Negative charged surface: 288.921  Volume: 337.25
  Hydrophobic surface: 415.336  Hydrophilic surface: 184.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:  
   
Parent related molecule:


MMs02586446
OTAVA-ZINC05009313