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


BACHEM-ZINC02555638

 MMsINC code: MMs00483677
Type: Neutral
Formula: C9H15NO2
SMILES:   OC(=O)C1NC2C(C1)CCCC2
InChI:   InChI=1/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8+/m1/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)=26.6923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -1.04963  SlogP: 0.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127524  Sterimol/B1: 2.56742  Sterimol/B2: 3.17491  Sterimol/B3: 3.63229
  Sterimol/B4: 4.66968  Sterimol/L: 11.4382 
 
 Surface and Volume Properties
  Accessible surface: 358.406  Positive charged surface: 264.933  Negative charged surface: 93.4725  Volume: 168.625
  Hydrophobic surface: 244.971  Hydrophilic surface: 113.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.