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


AURORAFEINCHEMIE-ZINC06779731

 MMsINC code: MMs00481386
Type: Neutral
Formula: C22H36O
SMILES:   OC1C2(C(CC1=C(C)C)C1C(CC2)C2(C(CC1)CCCC2)C)C
InChI:   InChI=1/C22H36O/c1-14(2)17-13-19-16-9-8-15-7-5-6-11-21(15,3)18(16)10-12-22(19,4)20(17)23/h15-16,18-20,23H,5-13H2,1-4H3/t15-,16+,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)=124.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.529 g/mol  logS: -7.26898  SlogP: 5.7264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289156  Sterimol/B1: 2.41751  Sterimol/B2: 3.42374  Sterimol/B3: 5.11205
  Sterimol/B4: 7.35093  Sterimol/L: 12.6871 
 
 Surface and Volume Properties
  Accessible surface: 527.013  Positive charged surface: 403.161  Negative charged surface: 123.852  Volume: 345.125
  Hydrophobic surface: 474.897  Hydrophilic surface: 52.116
 
 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.