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


ASINEX-ZINC00975849

 MMsINC code: MMs00227059
Type: Neutral
Formula: C19H16N2O5
SMILES:   OC1(c2c(NC1=O)cccc2)CC(=O)CC1(O)c2c(NC1=O)cccc2
InChI:   InChI=1/C19H16N2O5/c22-11(9-18(25)12-5-1-3-7-14(12)20-16(18)23)10-19(26)13-6-2-4-8-15(13)21-17(19)24/h1-8,25-26H,9-10H2,(H,20,23)(H,21,24)/t18-,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)=90.1235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.346 g/mol  logS: -3.51831  SlogP: 1.6385  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0893763  Sterimol/B1: 2.17433  Sterimol/B2: 2.47264  Sterimol/B3: 4.85996
  Sterimol/B4: 5.40981  Sterimol/L: 17.5757 
 
 Surface and Volume Properties
  Accessible surface: 561.271  Positive charged surface: 321.141  Negative charged surface: 240.13  Volume: 309.875
  Hydrophobic surface: 374.794  Hydrophilic surface: 186.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.