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


PUBCHEM-ZINC05440975

 MMsINC code: MMs03269792
Type: Neutral
Formula: C27H44O2
SMILES:   OC1CC(O)C\C(=C/C=C/2\C3CCC(C(CCCC(C)C)C)C3(CCC\2)C)\C1=C
InChI:   InChI=1/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11-,22-12+/t19-,23+,24-,25+,26-,27-/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)=166.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -9.74737  SlogP: 6.5898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075427  Sterimol/B1: 2.36842  Sterimol/B2: 3.04951  Sterimol/B3: 5.74478
  Sterimol/B4: 9.12199  Sterimol/L: 19.1847 
 
 Surface and Volume Properties
  Accessible surface: 717.534  Positive charged surface: 529.17  Negative charged surface: 188.364  Volume: 439.625
  Hydrophobic surface: 526.069  Hydrophilic surface: 191.465
 
 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.