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


ASINEX-ZINC04942719

 MMsINC code: MMs00407011
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)c1cc2c([nH]c(C)c2CC)cc1
InChI:   InChI=1/C12H13NO2/c1-3-9-7(2)13-11-5-4-8(12(14)15)6-10(9)11/h4-6,13H,3H2,1-2H3,(H,14,15)

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)=26.3959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.63326  SlogP: 2.73689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463285  Sterimol/B1: 2.06598  Sterimol/B2: 2.44762  Sterimol/B3: 3.49471
  Sterimol/B4: 6.74693  Sterimol/L: 12.4293 
 
 Surface and Volume Properties
  Accessible surface: 411.401  Positive charged surface: 255.223  Negative charged surface: 152.384  Volume: 200.375
  Hydrophobic surface: 264.204  Hydrophilic surface: 147.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00407012
ASINEX-ZINC04942719