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


AURORAFEINCHEMIE-ZINC01666719

 MMsINC code: MMs00448750
Type: Neutral
Formula: C14H13NO2
SMILES:   OC(=O)C(Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C14H13NO2/c16-14(17)13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10,13,15H,(H,16,17)/t13-/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)=79.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -2.94508  SlogP: 3.0199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111747  Sterimol/B1: 2.87113  Sterimol/B2: 3.14502  Sterimol/B3: 4.65626
  Sterimol/B4: 5.10166  Sterimol/L: 13.9609 
 
 Surface and Volume Properties
  Accessible surface: 451.844  Positive charged surface: 241.266  Negative charged surface: 210.578  Volume: 225.75
  Hydrophobic surface: 364.078  Hydrophilic surface: 87.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00448751
AURORAFEINCHEMIE-ZINC01666719