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


PUBCHEM-ZINC05758771

 MMsINC code: MMs03373014
Type: Neutral
Formula: C26H42O2
SMILES:   OC1C\C(=C/C=C/2\C3CCC(C(CCCC(C)C)C)C3(CCC\2)C)\C(=O)CC1
InChI:   InChI=1/C26H42O2/c1-18(2)7-5-8-19(3)23-13-14-24-20(9-6-16-26(23,24)4)10-11-21-17-22(27)12-15-25(21)28/h10-11,18-19,22-24,27H,5-9,12-17H2,1-4H3/b20-10-,21-11+/t19-,22-,23+,24+,26-/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)=177.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.62 g/mol  logS: -9.34391  SlogP: 6.6319  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0551326  Sterimol/B1: 3.72866  Sterimol/B2: 3.83331  Sterimol/B3: 4.07295
  Sterimol/B4: 7.70402  Sterimol/L: 20.6016 
 
 Surface and Volume Properties
  Accessible surface: 696.977  Positive charged surface: 510.713  Negative charged surface: 186.264  Volume: 420.875
  Hydrophobic surface: 543.431  Hydrophilic surface: 153.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.