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


PUBCHEM-ZINC04876931

 MMsINC code: MMs03180859
Type: Tautomer
Formula: C19H16O4
SMILES:   O=C(\C=C(\O)/C/C(/O)=C\C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H16O4/c20-16(12-18(22)14-7-3-1-4-8-14)11-17(21)13-19(23)15-9-5-2-6-10-15/h1-10,12-13,20-21H,11H2/b16-12+,17-13+

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)=136.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.333 g/mol  logS: -4.03076  SlogP: 4.0261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485912  Sterimol/B1: 2.70691  Sterimol/B2: 3.72453  Sterimol/B3: 4.35632
  Sterimol/B4: 4.39998  Sterimol/L: 18.2816 
 
 Surface and Volume Properties
  Accessible surface: 543.626  Positive charged surface: 284.772  Negative charged surface: 258.854  Volume: 293.625
  Hydrophobic surface: 450.795  Hydrophilic surface: 92.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   
Parent related molecule:


MMs03180856
PUBCHEM-ZINC04876931