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


PUBCHEM-ZINC05452609

 MMsINC code: MMs03273293
Type: Neutral
Formula: C28H44O
SMILES:   OC1CC2CC=C3C4CCC(C(CCC(C(C)C)=C)C)C4(CC=C3C2(CC1)C)C
InChI:   InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,14,18,20-22,24-25,29H,3,7-9,11-13,15-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/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)=150.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.659 g/mol  logS: -9.29186  SlogP: 7.4749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600496  Sterimol/B1: 1.99504  Sterimol/B2: 3.83841  Sterimol/B3: 5.02824
  Sterimol/B4: 5.71048  Sterimol/L: 19.6139 
 
 Surface and Volume Properties
  Accessible surface: 674.928  Positive charged surface: 490.997  Negative charged surface: 183.931  Volume: 439.875
  Hydrophobic surface: 505.015  Hydrophilic surface: 169.913
 
 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.