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


ENAMINE-ZINC04218807

 MMsINC code: MMs01535842
Type: Neutral
Formula: C5H9NO2
SMILES:   O1C(=O)C(N)CC1C
InChI:   InChI=1/C5H9NO2/c1-3-2-4(6)5(7)8-3/h3-4H,2,6H2,1H3/t3-,4+/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)=25.0468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: -0.36789  SlogP: -0.3509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165533  Sterimol/B1: 2.50789  Sterimol/B2: 2.8056  Sterimol/B3: 3.27616
  Sterimol/B4: 4.18966  Sterimol/L: 8.91948 
 
 Surface and Volume Properties
  Accessible surface: 284.664  Positive charged surface: 197.195  Negative charged surface: 87.4688  Volume: 111
  Hydrophobic surface: 134.093  Hydrophilic surface: 150.571
 
 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: no related molecules available.