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


PUBCHEM-ZINC05922933

 MMsINC code: MMs03444813
Type: Neutral
Formula: C29H50O2
SMILES:   OC1C=C2C3C(CCC2(C)C1C(CCC(C(C)C)CC)C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C29H50O2/c1-7-20(18(2)3)9-8-19(4)27-26(31)17-25-23-11-10-21-16-22(30)12-14-28(21,5)24(23)13-15-29(25,27)6/h17-24,26-27,30-31H,7-16H2,1-6H3/t19-,20+,21+,22+,23-,24+,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)=170.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.717 g/mol  logS: -9.71568  SlogP: 6.9956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478956  Sterimol/B1: 2.36905  Sterimol/B2: 2.59886  Sterimol/B3: 5.59062
  Sterimol/B4: 6.35697  Sterimol/L: 21.5356 
 
 Surface and Volume Properties
  Accessible surface: 716.277  Positive charged surface: 528.08  Negative charged surface: 188.198  Volume: 474
  Hydrophobic surface: 513.262  Hydrophilic surface: 203.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.