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


PUBCHEM-ZINC02126916

MMsINC code: MMs02874011

Type: Neutral
Formula: C15H13NO4
SMILES:   o1cccc1/C(=C(/NC(=O)c1ccccc1)\C(O)=O)/C
InChI:   InChI=1/C15H13NO4/c1-10(12-8-5-9-20-12)13(15(18)19)16-14(17)11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17)(H,18,19)/b13-10-

Download   format file 
Drug Similarity  |  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)=68.4571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.272 g/mol  logS: -3.63464  SlogP: 2.5252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436215  Sterimol/B1: 2.54895  Sterimol/B2: 3.61531  Sterimol/B3: 4.35589
  Sterimol/B4: 6.61651  Sterimol/L: 13.282 
 
 Surface and Volume Properties
  Accessible surface: 488.997  Positive charged surface: 248.525  Negative charged surface: 240.473  Volume: 252.5
  Hydrophobic surface: 376.79  Hydrophilic surface: 112.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02874012
PUBCHEM-ZINC02126916