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


PUBCHEM-ZINC06020534

 MMsINC code: MMs03495621
Type: Neutral
Formula: C29H48O2
SMILES:   OC1CCC2=C(CCCC2)C1\C=C\1/CC2CCC(C(CCCC(O)(C)C)C)C2(CC/1)C
InChI:   InChI=1/C29H48O2/c1-20(8-7-16-28(2,3)31)26-13-12-23-18-21(15-17-29(23,26)4)19-25-24-10-6-5-9-22(24)11-14-27(25)30/h19-20,23,25-27,30-31H,5-18H2,1-4H3/b21-19+/t20-,23-,25-,26-,27+,29-/m0/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)=159.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.701 g/mol  logS: -8.30716  SlogP: 7.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115288  Sterimol/B1: 2.64099  Sterimol/B2: 5.08866  Sterimol/B3: 5.47055
  Sterimol/B4: 8.34847  Sterimol/L: 14.9394 
 
 Surface and Volume Properties
  Accessible surface: 688.242  Positive charged surface: 524.082  Negative charged surface: 164.16  Volume: 470.75
  Hydrophobic surface: 549.452  Hydrophilic surface: 138.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.