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


ACROSORGANICS-ZINC02558241

 MMsINC code: MMs00014260
Type: Neutral
Formula: C6H9NO2
SMILES:   OC(=O)C1CC(N)C=C1
InChI:   InChI=1/C6H9NO2/c7-5-2-1-4(3-5)6(8)9/h1-2,4-5H,3,7H2,(H,8,9)/t4-,5+/m1/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)=9.11952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: 0.10935  SlogP: -0.0256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128071  Sterimol/B1: 2.21693  Sterimol/B2: 2.81634  Sterimol/B3: 3.02183
  Sterimol/B4: 4.65822  Sterimol/L: 9.88142 
 
 Surface and Volume Properties
  Accessible surface: 300.781  Positive charged surface: 206.817  Negative charged surface: 93.9642  Volume: 122
  Hydrophobic surface: 114.051  Hydrophilic surface: 186.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.