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


CHEMBRIDGE-ZINC04956496

 MMsINC code: MMs00815345
Type: Neutral
Formula: C21H30O
SMILES:   O1CC(CC(/C(=C/CC=C(C)C)/C)C1c1ccccc1)(C)C
InChI:   InChI=1/C21H30O/c1-16(2)10-9-11-17(3)19-14-21(4,5)15-22-20(19)18-12-7-6-8-13-18/h6-8,10-13,19-20H,9,14-15H2,1-5H3/b17-11+/t19-,20-/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)=92.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.47 g/mol  logS: -5.34245  SlogP: 6.1885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15196  Sterimol/B1: 2.18667  Sterimol/B2: 2.99372  Sterimol/B3: 4.94653
  Sterimol/B4: 8.62007  Sterimol/L: 15.1537 
 
 Surface and Volume Properties
  Accessible surface: 571.456  Positive charged surface: 394.825  Negative charged surface: 176.631  Volume: 338.25
  Hydrophobic surface: 513.588  Hydrophilic surface: 57.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.