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


PUBCHEM-ZINC05762328

 MMsINC code: MMs03375689
Type: Neutral
Formula: C30H50O
SMILES:   OC1CCC2(C(CCC3(C2CCC2C4=CC(CCC4(CCC23C)C)(C)C)C)C1(C)C)C
InChI:   InChI=1/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/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)=203.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -10.8402  SlogP: 8.1689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112867  Sterimol/B1: 2.32126  Sterimol/B2: 3.59099  Sterimol/B3: 5.93416
  Sterimol/B4: 6.01759  Sterimol/L: 16.9771 
 
 Surface and Volume Properties
  Accessible surface: 642.671  Positive charged surface: 471.25  Negative charged surface: 171.421  Volume: 466.375
  Hydrophobic surface: 485.358  Hydrophilic surface: 157.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.