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


CHEMBRIDGE-ZINC01052186

 MMsINC code: MMs00653352
Type: Neutral
Formula: C11H16N2O3
SMILES:   O1CCCC1C(NC(=O)c1noc(c1)C)C
InChI:   InChI=1/C11H16N2O3/c1-7-6-9(13-16-7)11(14)12-8(2)10-4-3-5-15-10/h6,8,10H,3-5H2,1-2H3,(H,12,14)/t8-,10-/m0/s1

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)=48.2195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -1.6659  SlogP: 1.28032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749878  Sterimol/B1: 3.13501  Sterimol/B2: 3.46561  Sterimol/B3: 3.70851
  Sterimol/B4: 5.39208  Sterimol/L: 13.8604 
 
 Surface and Volume Properties
  Accessible surface: 453.185  Positive charged surface: 298.1  Negative charged surface: 155.084  Volume: 216.5
  Hydrophobic surface: 363.528  Hydrophilic surface: 89.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.