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


AURORAFEINCHEMIE-ZINC01038912

 MMsINC code: MMs00447886
Type: Neutral
Formula: C12H12O
SMILES:   OC(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C12H12O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-9,13H,1H3/t9-/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)=46.7553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.227 g/mol  logS: -3.36099  SlogP: 2.9886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795304  Sterimol/B1: 2.11981  Sterimol/B2: 3.63951  Sterimol/B3: 3.75691
  Sterimol/B4: 6.12192  Sterimol/L: 10.686 
 
 Surface and Volume Properties
  Accessible surface: 364.206  Positive charged surface: 214.069  Negative charged surface: 141.535  Volume: 182.75
  Hydrophobic surface: 299.054  Hydrophilic surface: 65.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.