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


ASINEX-ZINC00121066

 MMsINC code: MMs00078298
Type: Neutral
Formula: C17H24O2
SMILES:   O1C(C2CC(CCC2(O)C)C1(C)C)c1ccccc1
InChI:   InChI=1/C17H24O2/c1-16(2)13-9-10-17(3,18)14(11-13)15(19-16)12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3/t13-,14+,15-,17-/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)=165.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.377 g/mol  logS: -3.33582  SlogP: 3.7993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250454  Sterimol/B1: 2.19509  Sterimol/B2: 3.18262  Sterimol/B3: 4.40706
  Sterimol/B4: 7.57516  Sterimol/L: 12.0421 
 
 Surface and Volume Properties
  Accessible surface: 448.345  Positive charged surface: 304.58  Negative charged surface: 143.765  Volume: 265.125
  Hydrophobic surface: 366.474  Hydrophilic surface: 81.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.