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


ASINEX-ZINC00135487

MMsINC code: MMs00081021

Type: Neutral
Formula: C12H11NO2
SMILES:   OC(=O)c1[nH]c(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C12H11NO2/c1-8-2-4-9(5-3-8)10-6-7-11(13-10)12(14)15/h2-7,13H,1H3,(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)=22.3008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -2.81952  SlogP: 2.68832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00545908  Sterimol/B1: 2.10267  Sterimol/B2: 2.51211  Sterimol/B3: 3.32925
  Sterimol/B4: 4.59027  Sterimol/L: 13.9338 
 
 Surface and Volume Properties
  Accessible surface: 415.56  Positive charged surface: 215.616  Negative charged surface: 199.944  Volume: 196.875
  Hydrophobic surface: 285.714  Hydrophilic surface: 129.846
 
 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


MMs00081022
ASINEX-ZINC00135487