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


NCID-ZINC01841208

 MMsINC code: MMs02370890
Type: Neutral
Formula: C4H8ClNO
SMILES:   ClCCCC(=O)N
InChI:   InChI=1/C4H8ClNO/c5-3-1-2-4(6)7/h1-3H2,(H2,6,7)

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)=-1.93329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.567 g/mol  logS: -0.71807  SlogP: 0.4907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0747583  Sterimol/B1: 2.3749  Sterimol/B2: 2.37572  Sterimol/B3: 2.88343
  Sterimol/B4: 3.02731  Sterimol/L: 10.5619 
 
 Surface and Volume Properties
  Accessible surface: 294.382  Positive charged surface: 175.3  Negative charged surface: 119.081  Volume: 111
  Hydrophobic surface: 112.429  Hydrophilic surface: 181.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.