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


CHEMBLOCK-ZINC04626299

 MMsINC code: MMs00566279
Type: Neutral
Formula: C19H16N2O4
SMILES:   O1c2[nH]nc(c2C(CC1=O)c1cc(OC)c(O)cc1)-c1ccccc1
InChI:   InChI=1/C19H16N2O4/c1-24-15-9-12(7-8-14(15)22)13-10-16(23)25-19-17(13)18(20-21-19)11-5-3-2-4-6-11/h2-9,13,22H,10H2,1H3,(H,20,21)/t13-/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)=110.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.347 g/mol  logS: -4.68194  SlogP: 3.2319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.465921  Sterimol/B1: 2.17708  Sterimol/B2: 2.27017  Sterimol/B3: 6.30839
  Sterimol/B4: 7.62316  Sterimol/L: 12.4041 
 
 Surface and Volume Properties
  Accessible surface: 508.497  Positive charged surface: 323.527  Negative charged surface: 184.97  Volume: 303.75
  Hydrophobic surface: 329.847  Hydrophilic surface: 178.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.