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


PUBCHEM-ZINC05599444

 MMsINC code: MMs03319482
Type: Neutral
Formula: C29H50O2
SMILES:   OC1CC2=CCC3C4CCC(C(CCC(O)(C(C)C)CC)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H50O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h8,19-20,22-26,30-31H,7,9-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,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)=176.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.717 g/mol  logS: -8.58092  SlogP: 7.1397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517728  Sterimol/B1: 1.969  Sterimol/B2: 2.65786  Sterimol/B3: 4.69216
  Sterimol/B4: 6.93622  Sterimol/L: 20.1094 
 
 Surface and Volume Properties
  Accessible surface: 707.406  Positive charged surface: 521.956  Negative charged surface: 185.45  Volume: 473.125
  Hydrophobic surface: 524.534  Hydrophilic surface: 182.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.