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


PUBCHEM-ZINC05044265

 MMsINC code: MMs03192546
Type: Tautomer
Formula: C17H16O3
SMILES:   Oc1cc(ccc1C(=O)\C=C(\O)/c1cc(ccc1)C)C
InChI:   InChI=1/C17H16O3/c1-11-4-3-5-13(8-11)15(18)10-17(20)14-7-6-12(2)9-16(14)19/h3-10,18-19H,1-2H3/b15-10+

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)=98.0779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.312 g/mol  logS: -4.22348  SlogP: 3.79084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0818479  Sterimol/B1: 2.23806  Sterimol/B2: 2.4919  Sterimol/B3: 4.98563
  Sterimol/B4: 7.63443  Sterimol/L: 14.4842 
 
 Surface and Volume Properties
  Accessible surface: 506.982  Positive charged surface: 305.749  Negative charged surface: 201.233  Volume: 266.125
  Hydrophobic surface: 412.249  Hydrophilic surface: 94.733
 
 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:  
   
Parent related molecule:


MMs03192542
PUBCHEM-ZINC05044265