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


PUBCHEM-ZINC04099152

 MMsINC code: MMs03091429
Type: Neutral
Formula: C29H48O
SMILES:   OC1CCC2(C(CC=C3C4CCC(C(CCC(C(C)C)=C)C)C4(CCC23)C)C1C)C
InChI:   InChI=1/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25-,26+,27+,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)=164.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.702 g/mol  logS: -10.2031  SlogP: 7.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109227  Sterimol/B1: 2.59854  Sterimol/B2: 3.12122  Sterimol/B3: 5.06216
  Sterimol/B4: 7.79046  Sterimol/L: 17.0121 
 
 Surface and Volume Properties
  Accessible surface: 666.078  Positive charged surface: 487.835  Negative charged surface: 178.243  Volume: 460.875
  Hydrophobic surface: 501.992  Hydrophilic surface: 164.086
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.