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


PUBCHEM-ZINC06036325

 MMsINC code: MMs03506149
Type: Neutral
Formula: C28H46O3
SMILES:   OC1CC(O)C\C(=C/C=C\2/CC3CCC(C(CCCC(O)(C)C)C)C3(CCC/2)C)\C1=C
InChI:   InChI=1/C28H46O3/c1-19(8-6-14-27(3,4)31)25-13-12-23-16-21(9-7-15-28(23,25)5)10-11-22-17-24(29)18-26(30)20(22)2/h10-11,19,23-26,29-31H,2,6-9,12-18H2,1,3-5H3/b21-10-,22-11+/t19-,23+,24-,25-,26+,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)=181.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.673 g/mol  logS: -8.41647  SlogP: 6.0948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06066  Sterimol/B1: 2.95821  Sterimol/B2: 4.0019  Sterimol/B3: 5.12082
  Sterimol/B4: 7.17371  Sterimol/L: 21.3802 
 
 Surface and Volume Properties
  Accessible surface: 750.046  Positive charged surface: 532.607  Negative charged surface: 217.439  Volume: 467.625
  Hydrophobic surface: 521.992  Hydrophilic surface: 228.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.