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


PUBCHEM-ZINC04168961

 MMsINC code: MMs03095689
Type: Neutral
Formula: C19H11NO4
SMILES:   O=C1N(c2cc3c(cc2C(O)=O)cccc3)C(=O)c2c1cccc2
InChI:   InChI=1/C19H11NO4/c21-17-13-7-3-4-8-14(13)18(22)20(17)16-10-12-6-2-1-5-11(12)9-15(16)19(23)24/h1-10H,(H,23,24)

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)=92.0295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.3 g/mol  logS: -5.60587  SlogP: 3.3386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708085  Sterimol/B1: 3.93263  Sterimol/B2: 3.99655  Sterimol/B3: 3.99871
  Sterimol/B4: 6.38459  Sterimol/L: 15.8728 
 
 Surface and Volume Properties
  Accessible surface: 532.741  Positive charged surface: 257.515  Negative charged surface: 264.155  Volume: 282.375
  Hydrophobic surface: 389.015  Hydrophilic surface: 143.726
 
 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


MMs03095690
PUBCHEM-ZINC04168961