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


NCID-ZINC05179365

 MMsINC code: MMs02445793
Type: Neutral
Formula: C6H11NO2
SMILES:   OC1CCC(NC1=O)C
InChI:   InChI=1/C6H11NO2/c1-4-2-3-5(8)6(9)7-4/h4-5,8H,2-3H2,1H3,(H,7,9)/t4-,5-/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)=19.5125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.44016  SlogP: -0.3542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141364  Sterimol/B1: 2.65778  Sterimol/B2: 3.1909  Sterimol/B3: 3.77394
  Sterimol/B4: 3.9033  Sterimol/L: 9.47714 
 
 Surface and Volume Properties
  Accessible surface: 302.022  Positive charged surface: 215.909  Negative charged surface: 86.1131  Volume: 125
  Hydrophobic surface: 168.562  Hydrophilic surface: 133.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.