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


IBS-ZINC02228225

 MMsINC code: MMs01809351
Type: Neutral
Formula: C20H14N2O5
SMILES:   O1c2c(cccc2)C(C=C1c1ccc(OC)cc1)=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C20H14N2O5/c1-26-12-8-6-11(7-9-12)16-10-14(13-4-2-3-5-15(13)27-16)17-18(23)21-20(25)22-19(17)24/h2-10H,1H3,(H2,21,22,23,24,25)

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)=102.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.341 g/mol  logS: -5.72977  SlogP: 2.2483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180821  Sterimol/B1: 3.00011  Sterimol/B2: 3.27631  Sterimol/B3: 4.94775
  Sterimol/B4: 7.5175  Sterimol/L: 15.8402 
 
 Surface and Volume Properties
  Accessible surface: 572.276  Positive charged surface: 339.379  Negative charged surface: 232.898  Volume: 315.375
  Hydrophobic surface: 385.442  Hydrophilic surface: 186.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.