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


ASINEX-ZINC04025213

 MMsINC code: MMs00297196
Type: Neutral
Formula: C22H30O2
SMILES:   O1C2C(CCC1(C=C)C)C(Oc1c2cccc1)(CCC=C(C)C)C
InChI:   InChI=1/C22H30O2/c1-6-21(4)15-13-18-20(24-21)17-11-7-8-12-19(17)23-22(18,5)14-9-10-16(2)3/h6-8,10-12,18,20H,1,9,13-15H2,2-5H3/t18-,20-,21-,22-/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)=139.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.48 g/mol  logS: -5.34728  SlogP: 6.092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124613  Sterimol/B1: 2.94733  Sterimol/B2: 5.06859  Sterimol/B3: 5.39327
  Sterimol/B4: 5.58961  Sterimol/L: 16.2158 
 
 Surface and Volume Properties
  Accessible surface: 586.841  Positive charged surface: 391.483  Negative charged surface: 195.358  Volume: 347.875
  Hydrophobic surface: 503.788  Hydrophilic surface: 83.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.