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


PUBCHEM-ZINC06361667

 MMsINC code: MMs03687147
Type: Neutral
Formula: C6H9NO2
SMILES:   OC(=O)C(N)C1CC1=C
InChI:   InChI=1/C6H9NO2/c1-3-2-4(3)5(7)6(8)9/h4-5H,1-2,7H2,(H,8,9)/t4-,5-/m1/s1

Download   format file 
Drug Similarity  |  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)=48.1653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: 0.11575  SlogP: -0.0256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266611  Sterimol/B1: 2.097  Sterimol/B2: 2.28709  Sterimol/B3: 4.08327
  Sterimol/B4: 4.72289  Sterimol/L: 9.74336 
 
 Surface and Volume Properties
  Accessible surface: 311.694  Positive charged surface: 191.739  Negative charged surface: 119.955  Volume: 126.625
  Hydrophobic surface: 141.721  Hydrophilic surface: 169.973
 
 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.