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


APOLLO-ZINC00153331

 MMsINC code: MMs00044002
Type: Neutral
Formula: C9H11NO2
SMILES:   O(C(=O)c1cc(C)c(N)cc1)C
InChI:   InChI=1/C9H11NO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,10H2,1-2H3

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)=45.7621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.64796  SlogP: 1.36382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163329  Sterimol/B1: 2.37884  Sterimol/B2: 2.38265  Sterimol/B3: 2.51188
  Sterimol/B4: 5.87285  Sterimol/L: 11.9266 
 
 Surface and Volume Properties
  Accessible surface: 367.627  Positive charged surface: 255.377  Negative charged surface: 112.249  Volume: 166
  Hydrophobic surface: 277.521  Hydrophilic surface: 90.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.