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


ASINEX-ZINC00061490

 MMsINC code: MMs00067083
Type: Neutral
Formula: C19H11NO4
SMILES:   O=C1N(c2ccccc2C(O)=O)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C19H11NO4/c21-17-13-8-3-5-11-6-4-9-14(16(11)13)18(22)20(17)15-10-2-1-7-12(15)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)=98.717 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: 0.16273  Sterimol/B1: 3.59879  Sterimol/B2: 4.8394  Sterimol/B3: 4.83992
  Sterimol/B4: 5.96535  Sterimol/L: 14.1911 
 
 Surface and Volume Properties
  Accessible surface: 511.581  Positive charged surface: 257.446  Negative charged surface: 243.613  Volume: 280.5
  Hydrophobic surface: 384.363  Hydrophilic surface: 127.218
 
 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


MMs00067084
ASINEX-ZINC00061490