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


PUBCHEM-ZINC04202769

 MMsINC code: MMs03099029
Type: Neutral
Formula: C7H13NO2
SMILES:   O(C(=O)C1CNCC1C)C
InChI:   InChI=1/C7H13NO2/c1-5-3-8-4-6(5)7(9)10-2/h5-6,8H,3-4H2,1-2H3/t5-,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)=14.9821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.07451  SlogP: 0.0149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118349  Sterimol/B1: 2.19779  Sterimol/B2: 2.69465  Sterimol/B3: 3.28541
  Sterimol/B4: 5.65778  Sterimol/L: 10.6718 
 
 Surface and Volume Properties
  Accessible surface: 343.212  Positive charged surface: 284.401  Negative charged surface: 58.8106  Volume: 147.875
  Hydrophobic surface: 255.554  Hydrophilic surface: 87.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03099030
PUBCHEM-ZINC04202769