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


ACROSORGANICS-ZINC02141051

 MMsINC code: MMs00012917
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)C1CCCNC1
InChI:   InChI=1/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/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)=-2.57276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: 0.33782  SlogP: 0.0706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168169  Sterimol/B1: 2.66474  Sterimol/B2: 2.75976  Sterimol/B3: 3.22037
  Sterimol/B4: 4.39865  Sterimol/L: 9.85882 
 
 Surface and Volume Properties
  Accessible surface: 297.137  Positive charged surface: 230.782  Negative charged surface: 66.3549  Volume: 126.125
  Hydrophobic surface: 180.301  Hydrophilic surface: 116.836
 
 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.