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


ASINEX-ZINC01677394

 MMsINC code: MMs00255694
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)CN1C(CCCC1C)C
InChI:   InChI=1/C9H17NO2/c1-7-4-3-5-8(2)10(7)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8-/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)=44.7123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.89284  SlogP: 1.3339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26135  Sterimol/B1: 2.17304  Sterimol/B2: 3.24292  Sterimol/B3: 3.54338
  Sterimol/B4: 6.58476  Sterimol/L: 10.829 
 
 Surface and Volume Properties
  Accessible surface: 364.347  Positive charged surface: 261.002  Negative charged surface: 103.345  Volume: 176.125
  Hydrophobic surface: 235.843  Hydrophilic surface: 128.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.