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


PUBCHEM-ZINC03022590

 MMsINC code: MMs02981498
Type: Neutral
Formula: C20H17NO4
SMILES:   OC(=O)c1ccc(cc1)C(=O)c1ccc(NC(=O)\C=C\C=C\C)cc1
InChI:   InChI=1/C20H17NO4/c1-2-3-4-5-18(22)21-17-12-10-15(11-13-17)19(23)14-6-8-16(9-7-14)20(24)25/h2-13H,1H3,(H,21,22)(H,24,25)/b3-2+,5-4+

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)=96.1858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.359 g/mol  logS: -5.58853  SlogP: 3.6866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214489  Sterimol/B1: 2.88525  Sterimol/B2: 3.10235  Sterimol/B3: 3.9999
  Sterimol/B4: 7.20396  Sterimol/L: 20.1527 
 
 Surface and Volume Properties
  Accessible surface: 625.32  Positive charged surface: 335.322  Negative charged surface: 289.998  Volume: 322.25
  Hydrophobic surface: 429.524  Hydrophilic surface: 195.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02981499
PUBCHEM-ZINC03022590