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


NCID-ZINC01680518

 MMsINC code: MMs02314713
Type: Neutral
Formula: C11H14N2O3
SMILES:   O1c2c(COC1(C)C)c(cnc2C)C(=O)N
InChI:   InChI=1/C11H14N2O3/c1-6-9-8(5-15-11(2,3)16-9)7(4-13-6)10(12)14/h4H,5H2,1-3H3,(H2,12,14)

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)=53.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -1.71805  SlogP: 1.40042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969445  Sterimol/B1: 2.25741  Sterimol/B2: 3.20439  Sterimol/B3: 3.37674
  Sterimol/B4: 7.36864  Sterimol/L: 11.8302 
 
 Surface and Volume Properties
  Accessible surface: 413.046  Positive charged surface: 293.814  Negative charged surface: 119.232  Volume: 205.75
  Hydrophobic surface: 248.123  Hydrophilic surface: 164.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.