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


PUBCHEM-ZINC03824120

 MMsINC code: MMs03077289
Type: Neutral
Formula: C29H48O
SMILES:   OC1CCC2(C(CCC=3C4CCC(C(CCC=C(C)C)C)C4(CCC2=3)C)C1(C)C)C
InChI:   InChI=1/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/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)=166.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.702 g/mol  logS: -9.51998  SlogP: 8.089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623452  Sterimol/B1: 2.1103  Sterimol/B2: 3.56242  Sterimol/B3: 4.27135
  Sterimol/B4: 6.52571  Sterimol/L: 20.8543 
 
 Surface and Volume Properties
  Accessible surface: 700.174  Positive charged surface: 522.189  Negative charged surface: 177.986  Volume: 461.125
  Hydrophobic surface: 577.186  Hydrophilic surface: 122.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.