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


PUBCHEM-ZINC06615941

 MMsINC code: MMs03821182
Type: Neutral
Formula: C28H46O2
SMILES:   O(C)C1CC2=CC(=O)C3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H46O2/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-15-28(22,23)5)27(4)14-12-21(30-6)16-20(27)17-25(26)29/h17-19,21-24,26H,7-16H2,1-6H3/t19-,21-,22-,23-,24+,26+,27-,28+/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)=209.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.674 g/mol  logS: -9.55791  SlogP: 7.2218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128543  Sterimol/B1: 2.21931  Sterimol/B2: 3.28538  Sterimol/B3: 5.30776
  Sterimol/B4: 9.8842  Sterimol/L: 16.2122 
 
 Surface and Volume Properties
  Accessible surface: 696.936  Positive charged surface: 531.877  Negative charged surface: 165.059  Volume: 452.375
  Hydrophobic surface: 578.133  Hydrophilic surface: 118.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.