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


CHEMBLOCK-ZINC04460145

 MMsINC code: MMs00552085
Type: Neutral
Formula: C17H11NO4
SMILES:   O1N=C(\C(=C\c2ccc(cc2)C(O)=O)\C1=O)c1ccccc1
InChI:   InChI=1/C17H11NO4/c19-16(20)13-8-6-11(7-9-13)10-14-15(18-22-17(14)21)12-4-2-1-3-5-12/h1-10H,(H,19,20)/b14-10-

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)=126.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.278 g/mol  logS: -5.02641  SlogP: 2.7293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031738  Sterimol/B1: 2.49568  Sterimol/B2: 2.83021  Sterimol/B3: 3.30442
  Sterimol/B4: 6.33973  Sterimol/L: 16.6768 
 
 Surface and Volume Properties
  Accessible surface: 503.281  Positive charged surface: 250.698  Negative charged surface: 252.583  Volume: 265.375
  Hydrophobic surface: 336.529  Hydrophilic surface: 166.752
 
 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


MMs00552086
CHEMBLOCK-ZINC04460145