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


PUBCHEM-ZINC05158967

 MMsINC code: MMs03214977
Type: Neutral
Formula: C19H22O4
SMILES:   O1C(C)(C)C1COc1ccc2c(OC(=O)C=C2)c1CC=C(C)C
InChI:   InChI=1/C19H22O4/c1-12(2)5-8-14-15(21-11-16-19(3,4)23-16)9-6-13-7-10-17(20)22-18(13)14/h5-7,9-10,16H,8,11H2,1-4H3/t16-/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)=89.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.381 g/mol  logS: -5.58624  SlogP: 3.68367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0597243  Sterimol/B1: 2.55955  Sterimol/B2: 3.29709  Sterimol/B3: 4.69436
  Sterimol/B4: 8.6475  Sterimol/L: 15.7604 
 
 Surface and Volume Properties
  Accessible surface: 589.103  Positive charged surface: 358.993  Negative charged surface: 230.11  Volume: 316.875
  Hydrophobic surface: 501.216  Hydrophilic surface: 87.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.