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


AURORAFEINCHEMIE-ZINC04061486

 MMsINC code: MMs00464859
Type: Neutral
Formula: C22H16N2O5
SMILES:   O1c2cc(ccc2OC1)C(=O)C1N2C(C3C1C(=O)NC3=O)c1c(C=C2)cccc1
InChI:   InChI=1/C22H16N2O5/c25-20(12-5-6-14-15(9-12)29-10-28-14)19-17-16(21(26)23-22(17)27)18-13-4-2-1-3-11(13)7-8-24(18)19/h1-9,16-19H,10H2,(H,23,26,27)/t16-,17+,18+,19-/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)=119.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.379 g/mol  logS: -4.07617  SlogP: 1.9921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756591  Sterimol/B1: 3.69532  Sterimol/B2: 4.327  Sterimol/B3: 4.48961
  Sterimol/B4: 4.67407  Sterimol/L: 17.9743 
 
 Surface and Volume Properties
  Accessible surface: 569.9  Positive charged surface: 338.289  Negative charged surface: 231.611  Volume: 337.75
  Hydrophobic surface: 405.169  Hydrophilic surface: 164.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.