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


AURORAFEINCHEMIE-ZINC03849674

 MMsINC code: MMs00457062
Type: Neutral
Formula: C22H36O2
SMILES:   O(CCC)C1CCC2C3C(CCC12C)C1(C(=CC(O)CC1)CC3)C
InChI:   InChI=1/C22H36O2/c1-4-13-24-20-8-7-18-17-6-5-15-14-16(23)9-11-21(15,2)19(17)10-12-22(18,20)3/h14,16-20,23H,4-13H2,1-3H3/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)=103.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.528 g/mol  logS: -5.12419  SlogP: 5.1053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178476  Sterimol/B1: 2.52167  Sterimol/B2: 3.41593  Sterimol/B3: 4.72201
  Sterimol/B4: 7.24065  Sterimol/L: 15.6176 
 
 Surface and Volume Properties
  Accessible surface: 583.267  Positive charged surface: 446.631  Negative charged surface: 136.636  Volume: 357.875
  Hydrophobic surface: 470.911  Hydrophilic surface: 112.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.