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


PUBCHEM-ZINC04202472

 MMsINC code: MMs03098828
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)C1(CC1)CCN
InChI:   InChI=1/C6H11NO2/c7-4-3-6(1-2-6)5(8)9/h1-4,7H2,(H,8,9)

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)=11.8825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: 0.33707  SlogP: 0.2  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234853  Sterimol/B1: 2.34279  Sterimol/B2: 2.38952  Sterimol/B3: 3.68306
  Sterimol/B4: 5.80855  Sterimol/L: 9.38283 
 
 Surface and Volume Properties
  Accessible surface: 318.29  Positive charged surface: 216.888  Negative charged surface: 101.402  Volume: 132.125
  Hydrophobic surface: 129.105  Hydrophilic surface: 189.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.