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


PUBCHEM-ZINC04096451

 MMsINC code: MMs03089924
Type: Neutral
Formula: C29H50O
SMILES:   OC1CCC2(C(CC=C3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1(C)C)C
InChI:   InChI=1/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,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)=170.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.718 g/mol  logS: -10.427  SlogP: 8.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050793  Sterimol/B1: 3.32141  Sterimol/B2: 4.13345  Sterimol/B3: 4.34014
  Sterimol/B4: 4.85969  Sterimol/L: 21.2213 
 
 Surface and Volume Properties
  Accessible surface: 698.962  Positive charged surface: 525.738  Negative charged surface: 173.223  Volume: 463.5
  Hydrophobic surface: 540.87  Hydrophilic surface: 158.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.