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


PUBCHEM-ZINC05513951

 MMsINC code: MMs03293693
Type: Neutral
Formula: C19H20O5
SMILES:   O1C(CC(c2cc(OC)c(OC)cc2)C1=O)c1ccc(OC)cc1
InChI:   InChI=1/C19H20O5/c1-21-14-7-4-12(5-8-14)17-11-15(19(20)24-17)13-6-9-16(22-2)18(10-13)23-3/h4-10,15,17H,11H2,1-3H3/t15-,17-/m1/s1

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)=102.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.364 g/mol  logS: -3.97229  SlogP: 3.5797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430063  Sterimol/B1: 2.69611  Sterimol/B2: 4.43941  Sterimol/B3: 5.0633
  Sterimol/B4: 5.13875  Sterimol/L: 18.2579 
 
 Surface and Volume Properties
  Accessible surface: 593.708  Positive charged surface: 424.298  Negative charged surface: 169.41  Volume: 315.5
  Hydrophobic surface: 506.88  Hydrophilic surface: 86.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.