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


NCID-ZINC01557367

 MMsINC code: MMs02220561
Type: Neutral
Formula: C11H9NO2
SMILES:   o1nc(cc1C(=O)c1ccccc1)C
InChI:   InChI=1/C11H9NO2/c1-8-7-10(14-12-8)11(13)9-5-3-2-4-6-9/h2-7H,1H3

Download   format file 
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)=59.7056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -2.57035  SlogP: 2.21402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00726655  Sterimol/B1: 2.10831  Sterimol/B2: 2.49737  Sterimol/B3: 3.737
  Sterimol/B4: 4.48902  Sterimol/L: 13.0055 
 
 Surface and Volume Properties
  Accessible surface: 388.325  Positive charged surface: 201.547  Negative charged surface: 186.778  Volume: 178.625
  Hydrophobic surface: 323.544  Hydrophilic surface: 64.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.