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


PUBCHEM-ZINC05821799

 MMsINC code: MMs03400828
Type: Neutral
Formula: C28H46O2
SMILES:   O(C(=O)C1(C2CC=C3C(CCC(=C3)C(C)C)C2(CCC1)C)C)CC(CCCC)CC
InChI:   InChI=1/C28H46O2/c1-7-9-11-21(8-2)19-30-26(29)28(6)17-10-16-27(5)24-14-12-22(20(3)4)18-23(24)13-15-25(27)28/h13,18,20-21,24-25H,7-12,14-17,19H2,1-6H3/t21-,24+,25+,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)=158.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.674 g/mol  logS: -8.76661  SlogP: 7.8812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777494  Sterimol/B1: 2.15027  Sterimol/B2: 4.21878  Sterimol/B3: 4.53215
  Sterimol/B4: 8.89874  Sterimol/L: 20.7084 
 
 Surface and Volume Properties
  Accessible surface: 723.375  Positive charged surface: 539.077  Negative charged surface: 184.298  Volume: 454.75
  Hydrophobic surface: 594.065  Hydrophilic surface: 129.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.