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


PUBCHEM-ZINC04654608

 MMsINC code: MMs03147204
Type: Neutral
Formula: C30H50O
SMILES:   OC1CCC23C(CCC4C2(CCC2(C)C4(CCC2C(CCC=C(C)C)C)C)C3)C1(C)C
InChI:   InChI=1/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,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)=203.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -11.4671  SlogP: 8.1689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642823  Sterimol/B1: 2.02749  Sterimol/B2: 3.86101  Sterimol/B3: 4.04544
  Sterimol/B4: 6.67888  Sterimol/L: 20.7717 
 
 Surface and Volume Properties
  Accessible surface: 700.217  Positive charged surface: 514.893  Negative charged surface: 185.324  Volume: 474.625
  Hydrophobic surface: 573.402  Hydrophilic surface: 126.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.