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


PUBCHEM-ZINC05132862

 MMsINC code: MMs03207807
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)C(N)C\C=C\C
InChI:   InChI=1/C6H11NO2/c1-2-3-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/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)=27.0406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.29974  SlogP: 0.3645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104031  Sterimol/B1: 2.87524  Sterimol/B2: 3.13681  Sterimol/B3: 3.2065
  Sterimol/B4: 3.6261  Sterimol/L: 11.2095 
 
 Surface and Volume Properties
  Accessible surface: 333.482  Positive charged surface: 223.791  Negative charged surface: 109.69  Volume: 134.125
  Hydrophobic surface: 166.186  Hydrophilic surface: 167.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.