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


NCID-ZINC05566781

 MMsINC code: MMs02475661
Type: Neutral
Formula: C9H15NO2
SMILES:   OC1CC2(NC1=O)CCCCC2
InChI:   InChI=1/C9H15NO2/c11-7-6-9(10-8(7)12)4-2-1-3-5-9/h7,11H,1-6H2,(H,10,12)/t7-/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)=28.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -1.38232  SlogP: 0.5701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247243  Sterimol/B1: 3.48165  Sterimol/B2: 3.57802  Sterimol/B3: 3.90432
  Sterimol/B4: 4.01615  Sterimol/L: 10.8792 
 
 Surface and Volume Properties
  Accessible surface: 348.508  Positive charged surface: 251.174  Negative charged surface: 97.3338  Volume: 167.875
  Hydrophobic surface: 239.09  Hydrophilic surface: 109.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.