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


ENAMINE-ZINC00394475

 MMsINC code: MMs01229756
Type: Neutral
Formula: C9H15NO2
SMILES:   OC1CC2N(C(C1)CC2)C(=O)C
InChI:   InChI=1/C9H15NO2/c1-6(11)10-7-2-3-8(10)5-9(12)4-7/h7-9,12H,2-5H2,1H3/t7-,8+,9+

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)=60.1035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -0.5667  SlogP: 0.5206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.366052  Sterimol/B1: 3.64723  Sterimol/B2: 3.80438  Sterimol/B3: 4.0305
  Sterimol/B4: 4.17106  Sterimol/L: 10.3223 
 
 Surface and Volume Properties
  Accessible surface: 342.47  Positive charged surface: 246.841  Negative charged surface: 95.6286  Volume: 168.875
  Hydrophobic surface: 272.205  Hydrophilic surface: 70.265
 
 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.