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


AURORAFEINCHEMIE-ZINC03843829

 MMsINC code: MMs00456790
Type: Neutral
Formula: C22H38O2
SMILES:   OC1CCC2C3C(CCC12C)C1(CCC(O)(CC1(CC3)C)CC)C
InChI:   InChI=1/C22H38O2/c1-5-22(24)13-12-21(4)17-9-11-20(3)16(6-7-18(20)23)15(17)8-10-19(21,2)14-22/h15-18,23-24H,5-14H2,1-4H3/t15-,16+,17-,18-,19-,20+,21-,22-/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)=154.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.544 g/mol  logS: -5.69662  SlogP: 4.9212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181848  Sterimol/B1: 2.44264  Sterimol/B2: 3.51213  Sterimol/B3: 5.02119
  Sterimol/B4: 5.81998  Sterimol/L: 15.192 
 
 Surface and Volume Properties
  Accessible surface: 538.794  Positive charged surface: 405.533  Negative charged surface: 133.262  Volume: 355.75
  Hydrophobic surface: 408.727  Hydrophilic surface: 130.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.