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


PUBCHEM-ZINC05550875

 MMsINC code: MMs03304644
Type: Neutral
Formula: C29H50O
SMILES:   OC1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(CCCCC)C)C)C1(C)C)C
InChI:   InChI=1/C29H50O/c1-8-9-10-11-20(2)21-14-18-29(7)23-12-13-24-26(3,4)25(30)16-17-27(24,5)22(23)15-19-28(21,29)6/h20-21,24-25,30H,8-19H2,1-7H3/t20-,21-,24-,25+,27-,28-,29+/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)=173.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.718 g/mol  logS: -10.2422  SlogP: 8.313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696004  Sterimol/B1: 3.56026  Sterimol/B2: 4.2998  Sterimol/B3: 4.62612
  Sterimol/B4: 4.94402  Sterimol/L: 21.1996 
 
 Surface and Volume Properties
  Accessible surface: 690.107  Positive charged surface: 520.966  Negative charged surface: 169.14  Volume: 465
  Hydrophobic surface: 543.142  Hydrophilic surface: 146.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.