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


SIAL-ZINC04975224

 MMsINC code: MMs03926599
Type: Neutral
Formula: C6H9NO2
SMILES:   OC(=O)C1NCC2C1C2
InChI:   InChI=1/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5+/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)=43.9793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: -0.00543  SlogP: -0.3211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262477  Sterimol/B1: 2.43479  Sterimol/B2: 2.54452  Sterimol/B3: 3.65913
  Sterimol/B4: 4.73003  Sterimol/L: 9.05703 
 
 Surface and Volume Properties
  Accessible surface: 296.409  Positive charged surface: 207.287  Negative charged surface: 89.1221  Volume: 122.5
  Hydrophobic surface: 148.811  Hydrophilic surface: 147.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.