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


PUBCHEM-ZINC02387350

 MMsINC code: MMs02886700
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)CC1NCCC1
InChI:   InChI=1/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/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)=4.59129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: 0.21238  SlogP: 0.2131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126517  Sterimol/B1: 2.68497  Sterimol/B2: 2.99253  Sterimol/B3: 3.05737
  Sterimol/B4: 3.57686  Sterimol/L: 10.3169 
 
 Surface and Volume Properties
  Accessible surface: 309.564  Positive charged surface: 233.636  Negative charged surface: 75.9287  Volume: 126.375
  Hydrophobic surface: 193.754  Hydrophilic surface: 115.81
 
 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.