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


PUBCHEM-ZINC06754488

 MMsINC code: MMs03851022
Type: Neutral
Formula: C28H44O
SMILES:   O=C1C2C(C3CCC(C(\C=C\C(C(C)C)C)C)C3(C1)C)CCC1CC=CCC12C
InChI:   InChI=1/C28H44O/c1-18(2)19(3)10-11-20(4)23-14-15-24-22-13-12-21-9-7-8-16-27(21,5)26(22)25(29)17-28(23,24)6/h7-8,10-11,18-24,26H,9,12-17H2,1-6H3/b11-10+/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)=182.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.659 g/mol  logS: -9.76686  SlogP: 7.4748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11859  Sterimol/B1: 3.52768  Sterimol/B2: 3.54678  Sterimol/B3: 4.39001
  Sterimol/B4: 8.53286  Sterimol/L: 15.1886 
 
 Surface and Volume Properties
  Accessible surface: 637.202  Positive charged surface: 474.542  Negative charged surface: 162.66  Volume: 435.625
  Hydrophobic surface: 504.938  Hydrophilic surface: 132.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.