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


PUBCHEM-ZINC05158109

 MMsINC code: MMs03214433
Type: Neutral
Formula: C22H26O3
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C=C3)C)C(O)CC12C)C#CC
InChI:   InChI=1/C22H26O3/c1-4-9-22(25)11-8-17-16-6-5-14-12-15(23)7-10-20(14,2)19(16)18(24)13-21(17,22)3/h5-7,10,12,16-19,24-25H,8,11,13H2,1-3H3/t16-,17-,18-,19+,20-,21-,22-/m0/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)=144.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.447 g/mol  logS: -3.95252  SlogP: 2.79551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233533  Sterimol/B1: 2.30722  Sterimol/B2: 2.77548  Sterimol/B3: 5.81073
  Sterimol/B4: 7.34535  Sterimol/L: 15.0217 
 
 Surface and Volume Properties
  Accessible surface: 546.811  Positive charged surface: 350.254  Negative charged surface: 196.557  Volume: 337.375
  Hydrophobic surface: 383.595  Hydrophilic surface: 163.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.