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


NCID-ZINC05812293

 MMsINC code: MMs02501455
Type: Neutral
Formula: C21H30O
SMILES:   OC(\C=C(/CC\C=C(/CCC=C(C)C)\C)\C)c1ccccc1
InChI:   InChI=1/C21H30O/c1-17(2)10-8-11-18(3)12-9-13-19(4)16-21(22)20-14-6-5-7-15-20/h5-7,10,12,14-16,21-22H,8-9,11,13H2,1-4H3/b18-12+,19-16+/t21-/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)=76.3971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.47 g/mol  logS: -6.02065  SlogP: 6.2347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848783  Sterimol/B1: 2.69348  Sterimol/B2: 3.5804  Sterimol/B3: 4.63623
  Sterimol/B4: 6.85608  Sterimol/L: 18.0914 
 
 Surface and Volume Properties
  Accessible surface: 644.614  Positive charged surface: 409.044  Negative charged surface: 235.57  Volume: 343.625
  Hydrophobic surface: 571.396  Hydrophilic surface: 73.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.