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


APOLLO-ZINC00157766

 MMsINC code: MMs00044593
Type: Neutral
Formula: C11H15NO2
SMILES:   Oc1cc(NC(=O)C)ccc1CCC
InChI:   InChI=1/C11H15NO2/c1-3-4-9-5-6-10(7-11(9)14)12-8(2)13/h5-7,14H,3-4H2,1-2H3,(H,12,13)

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)=37.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -2.42329  SlogP: 2.30307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478136  Sterimol/B1: 2.44716  Sterimol/B2: 2.82278  Sterimol/B3: 3.40007
  Sterimol/B4: 4.80308  Sterimol/L: 13.9362 
 
 Surface and Volume Properties
  Accessible surface: 424.531  Positive charged surface: 283.103  Negative charged surface: 141.429  Volume: 199.125
  Hydrophobic surface: 307.167  Hydrophilic surface: 117.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.