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


IFLAB-ZINC04243448

 MMsINC code: MMs02028495
Type: Neutral
Formula: C6H9NO2
SMILES:   OC(=O)C12NCCC1C2
InChI:   InChI=1/C6H9NO2/c8-5(9)6-3-4(6)1-2-7-6/h4,7H,1-3H2,(H,8,9)/t4-,6+/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)=33.7036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: -0.13087  SlogP: -0.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257698  Sterimol/B1: 2.54365  Sterimol/B2: 3.05329  Sterimol/B3: 3.61174
  Sterimol/B4: 4.05806  Sterimol/L: 9.03804 
 
 Surface and Volume Properties
  Accessible surface: 293.548  Positive charged surface: 203.99  Negative charged surface: 89.5583  Volume: 121
  Hydrophobic surface: 152.097  Hydrophilic surface: 141.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.