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


PUBCHEM-ZINC03875985

 MMsINC code: MMs03083164
Type: Neutral
Formula: C28H48O2
SMILES:   O1c2c(CCC1(CCCC(CCCC(CCCC(C)C)C)C)C)c(C)c(O)cc2C
InChI:   InChI=1/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/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)=87.6625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.69 g/mol  logS: -9.84916  SlogP: 8.53181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023094  Sterimol/B1: 2.40183  Sterimol/B2: 3.06575  Sterimol/B3: 4.36831
  Sterimol/B4: 7.5546  Sterimol/L: 25.6557 
 
 Surface and Volume Properties
  Accessible surface: 816.435  Positive charged surface: 609.784  Negative charged surface: 206.652  Volume: 473.125
  Hydrophobic surface: 677.484  Hydrophilic surface: 138.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.