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


PUBCHEM-ZINC06020303

 MMsINC code: MMs03495364
Type: Neutral
Formula: C30H50O
SMILES:   OC1CCC2(C(CCC3C2=CCC2(C4CCC(C(C)C)C4(CCC23C)C)C)C1(C)C)C
InChI:   InChI=1/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,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)=228.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -10.8402  SlogP: 8.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108731  Sterimol/B1: 3.75545  Sterimol/B2: 4.25654  Sterimol/B3: 4.47539
  Sterimol/B4: 5.14031  Sterimol/L: 18.1213 
 
 Surface and Volume Properties
  Accessible surface: 640.784  Positive charged surface: 467.024  Negative charged surface: 173.76  Volume: 464.875
  Hydrophobic surface: 478.862  Hydrophilic surface: 161.922
 
 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.