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


PUBCHEM-ZINC03154426

 MMsINC code: MMs03002248
Type: Neutral
Formula: C22H12N2O5
SMILES:   O1C(=Nc2c(cccc2)C1=O)c1cc2c(cc1)C(=O)N(C2=O)c1ccc(O)cc1
InChI:   InChI=1/C22H12N2O5/c25-14-8-6-13(7-9-14)24-20(26)15-10-5-12(11-17(15)21(24)27)19-23-18-4-2-1-3-16(18)22(28)29-19/h1-11,25H

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)=108.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.347 g/mol  logS: -6.52692  SlogP: 3.4415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00206068  Sterimol/B1: 2.29816  Sterimol/B2: 2.56495  Sterimol/B3: 4.18981
  Sterimol/B4: 5.30419  Sterimol/L: 20.6469 
 
 Surface and Volume Properties
  Accessible surface: 612.459  Positive charged surface: 315.741  Negative charged surface: 296.718  Volume: 332
  Hydrophobic surface: 420.935  Hydrophilic surface: 191.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.