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


IBS-ZINC02128917

 MMsINC code: MMs01792163
Type: Neutral
Formula: C17H24O
SMILES:   Oc1ccc(cc1C)C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C17H24O/c1-11-9-12(5-6-15(11)18)14-10-13-7-8-17(14,4)16(13,2)3/h5-6,9,13-14,18H,7-8,10H2,1-4H3/t13-,14+,17+/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)=159.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.378 g/mol  logS: -6.09022  SlogP: 4.63042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199409  Sterimol/B1: 2.56776  Sterimol/B2: 3.63344  Sterimol/B3: 4.17176
  Sterimol/B4: 6.01013  Sterimol/L: 12.5474 
 
 Surface and Volume Properties
  Accessible surface: 449.61  Positive charged surface: 310.944  Negative charged surface: 138.667  Volume: 261.25
  Hydrophobic surface: 366.515  Hydrophilic surface: 83.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.