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


MAYBRIDGE-ZINC00074703

 MMsINC code: MMs02127888
Type: Neutral
Formula: C12H17NO2
SMILES:   O=[N+]([O-])c1c(cc(cc1C)C(C)(C)C)C
InChI:   InChI=1/C12H17NO2/c1-8-6-10(12(3,4)5)7-9(2)11(8)13(14)15/h6-7H,1-5H3

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)=74.6364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -4.51563  SlogP: 3.50914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125531  Sterimol/B1: 2.24424  Sterimol/B2: 3.61955  Sterimol/B3: 3.62907
  Sterimol/B4: 7.2491  Sterimol/L: 11.2598 
 
 Surface and Volume Properties
  Accessible surface: 420.794  Positive charged surface: 234.454  Negative charged surface: 186.34  Volume: 212.5
  Hydrophobic surface: 300.716  Hydrophilic surface: 120.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.