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


PUBCHEM-ZINC03141903

 MMsINC code: MMs03000819
Type: Neutral
Formula: C17H12N2O4
SMILES:   O(c1cc(ccc1)C=C1C(=O)NC(=O)NC1=O)c1ccccc1
InChI:   InChI=1/C17H12N2O4/c20-15-14(16(21)19-17(22)18-15)10-11-5-4-8-13(9-11)23-12-6-2-1-3-7-12/h1-10H,(H2,18,19,20,21,22)

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)=43.6008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.293 g/mol  logS: -4.59381  SlogP: 2.2283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11608  Sterimol/B1: 2.38744  Sterimol/B2: 3.67932  Sterimol/B3: 4.97236
  Sterimol/B4: 5.51084  Sterimol/L: 15.6589 
 
 Surface and Volume Properties
  Accessible surface: 524.506  Positive charged surface: 287.256  Negative charged surface: 237.25  Volume: 274.625
  Hydrophobic surface: 343.158  Hydrophilic surface: 181.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.