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


FDA-ZINC03830353

 MMsINC code: MMs01726145
Type: Neutral
Formula: C27H44O2
SMILES:   OC1C\C(=C/C=C/2\C3CCC(C(CCCC(O)(C)C)C)C3(CCC\2)C)\C(CC1)=C
InChI:   InChI=1/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11-,22-12+/t20-,23+,24-,25-,27+/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)=196.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -8.29916  SlogP: 6.7339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162685  Sterimol/B1: 2.10978  Sterimol/B2: 4.24141  Sterimol/B3: 6.71221
  Sterimol/B4: 7.09117  Sterimol/L: 17.7501 
 
 Surface and Volume Properties
  Accessible surface: 707.487  Positive charged surface: 507.939  Negative charged surface: 199.548  Volume: 443.625
  Hydrophobic surface: 519.506  Hydrophilic surface: 187.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.