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


AURORAFEINCHEMIE-ZINC03850024

 MMsINC code: MMs00457232
Type: Neutral
Formula: C22H34O2
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(=CC1)C)CC3)C
InChI:   InChI=1/C22H34O2/c1-14-9-11-21(3)16(13-14)5-6-17-18-7-8-20(24-15(2)23)22(18,4)12-10-19(17)21/h9,16-20H,5-8,10-13H2,1-4H3/t16-,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)=125.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -6.40813  SlogP: 5.517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179283  Sterimol/B1: 2.97894  Sterimol/B2: 3.06558  Sterimol/B3: 5.04402
  Sterimol/B4: 6.85056  Sterimol/L: 15.2589 
 
 Surface and Volume Properties
  Accessible surface: 569.62  Positive charged surface: 397.447  Negative charged surface: 172.173  Volume: 347.625
  Hydrophobic surface: 490.257  Hydrophilic surface: 79.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.