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


ASINEX-ZINC00301370

 MMsINC code: MMs00113909
Type: Neutral
Formula: C13H16O2
SMILES:   Oc1ccc(O)cc1C1C2CC(C1)CC2
InChI:   InChI=1/C13H16O2/c14-10-3-4-13(15)12(7-10)11-6-8-1-2-9(11)5-8/h3-4,7-9,11,14-15H,1-2,5-6H2/t8-,9+,11+/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)=71.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.269 g/mol  logS: -3.70869  SlogP: 3.0014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131489  Sterimol/B1: 3.13148  Sterimol/B2: 3.84947  Sterimol/B3: 4.12373
  Sterimol/B4: 4.5596  Sterimol/L: 11.9064 
 
 Surface and Volume Properties
  Accessible surface: 407.457  Positive charged surface: 279.501  Negative charged surface: 127.957  Volume: 205.5
  Hydrophobic surface: 313.363  Hydrophilic surface: 94.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.