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


PUBCHEM-ZINC05763887

 MMsINC code: MMs03377261
Type: Neutral
Formula: C23H36O2
SMILES:   OC1CCC2(C(=C1)C(CC1C3CC(C)C(C(=O)C)C3(CCC12)C)C)C
InChI:   InChI=1/C23H36O2/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24/h12-14,16-18,20-21,25H,6-11H2,1-5H3/t13-,14+,16-,17+,18-,20-,21+,22+,23-/m0/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)=135.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.539 g/mol  logS: -6.832  SlogP: 5.0073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131147  Sterimol/B1: 2.3284  Sterimol/B2: 3.10207  Sterimol/B3: 5.15037
  Sterimol/B4: 6.51247  Sterimol/L: 15.2443 
 
 Surface and Volume Properties
  Accessible surface: 560.766  Positive charged surface: 408.129  Negative charged surface: 152.636  Volume: 361.875
  Hydrophobic surface: 424.952  Hydrophilic surface: 135.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.