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


PUBCHEM-ZINC05566802

 MMsINC code: MMs03308786
Type: Neutral
Formula: C9H15NO2
SMILES:   OC(=O)C(N)C=1CCCCCC=1
InChI:   InChI=1/C9H15NO2/c10-8(9(11)12)7-5-3-1-2-4-6-7/h5,8H,1-4,6,10H2,(H,11,12)/t8-/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)=40.6601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -1.56494  SlogP: 1.2888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198941  Sterimol/B1: 2.93249  Sterimol/B2: 3.17251  Sterimol/B3: 3.61899
  Sterimol/B4: 4.82466  Sterimol/L: 10.3082 
 
 Surface and Volume Properties
  Accessible surface: 360.413  Positive charged surface: 256.478  Negative charged surface: 103.935  Volume: 173
  Hydrophobic surface: 214.571  Hydrophilic surface: 145.842
 
 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.