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


PUBCHEM-ZINC02135366

 MMsINC code: MMs02874782
Type: Neutral
Formula: C19H20O3
SMILES:   OC(=O)C(=O)Cc1ccccc1-c1ccccc1CCCC
InChI:   InChI=1/C19H20O3/c1-2-3-8-14-9-4-6-11-16(14)17-12-7-5-10-15(17)13-18(20)19(21)22/h4-7,9-12H,2-3,8,13H2,1H3,(H,21,22)

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)=79.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.366 g/mol  logS: -6.19306  SlogP: 3.89234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320639  Sterimol/B1: 3.84347  Sterimol/B2: 5.00951  Sterimol/B3: 5.74879
  Sterimol/B4: 6.24915  Sterimol/L: 14.2034 
 
 Surface and Volume Properties
  Accessible surface: 544.478  Positive charged surface: 335.088  Negative charged surface: 208.837  Volume: 302
  Hydrophobic surface: 399.474  Hydrophilic surface: 145.004
 
 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


MMs02874783
PUBCHEM-ZINC02135366