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


PUBCHEM-ZINC05733444

 MMsINC code: MMs03364315
Type: Neutral
Formula: C28H48O
SMILES:   OC1CC2CCC3C(CCC4(C3=CCC4C(CCC(C(C)C)C)C)C)C2(CC1)C
InChI:   InChI=1/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h12,18-24,26,29H,7-11,13-17H2,1-6H3/t19-,20-,21+,22+,23+,24+,26-,27+,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)=178.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.691 g/mol  logS: -10.5387  SlogP: 7.6347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128781  Sterimol/B1: 2.53387  Sterimol/B2: 3.19982  Sterimol/B3: 5.71522
  Sterimol/B4: 9.25891  Sterimol/L: 15.9856 
 
 Surface and Volume Properties
  Accessible surface: 683.202  Positive charged surface: 507.132  Negative charged surface: 176.07  Volume: 447
  Hydrophobic surface: 518.629  Hydrophilic surface: 164.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.