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


ASINEX-ZINC01856571

 MMsINC code: MMs00259188
Type: Neutral
Formula: C17H24O3
SMILES:   O1CCC(CC1(C)C)C(CC(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C17H24O3/c1-12-4-6-13(7-5-12)15(10-16(18)19)14-8-9-20-17(2,3)11-14/h4-7,14-15H,8-11H2,1-3H3,(H,18,19)/t14-,15-/m1/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)=61.5943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.376 g/mol  logS: -3.07192  SlogP: 3.75852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170506  Sterimol/B1: 2.50735  Sterimol/B2: 3.37721  Sterimol/B3: 4.09609
  Sterimol/B4: 8.54655  Sterimol/L: 12.7426 
 
 Surface and Volume Properties
  Accessible surface: 515.718  Positive charged surface: 355.902  Negative charged surface: 159.816  Volume: 285
  Hydrophobic surface: 384.839  Hydrophilic surface: 130.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00259189
ASINEX-ZINC01856571