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


PUBCHEM-ZINC05158590

 MMsINC code: MMs03214778
Type: Neutral
Formula: C22H24O5
SMILES:   O1c2c(C=CC1=O)c(OC)c1c(occ1)c2OC\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C22H24O5/c1-14(2)6-5-7-15(3)10-12-26-22-20-17(11-13-25-20)19(24-4)16-8-9-18(23)27-21(16)22/h6,8-11,13H,5,7,12H2,1-4H3/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)=112.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.429 g/mol  logS: -7.32798  SlogP: 5.4451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891483  Sterimol/B1: 2.40927  Sterimol/B2: 5.63879  Sterimol/B3: 6.41084
  Sterimol/B4: 7.1609  Sterimol/L: 19.1484 
 
 Surface and Volume Properties
  Accessible surface: 672.993  Positive charged surface: 425.366  Negative charged surface: 242.579  Volume: 364.625
  Hydrophobic surface: 561.53  Hydrophilic surface: 111.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.