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


ALFAAESAR-ZINC01594671

 MMsINC code: MMs00021432
Type: Neutral
Formula: C4H8ClNO
SMILES:   ClC(CC)C(=O)N
InChI:   InChI=1/C4H8ClNO/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H2,6,7)/t3-/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)=11.4185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.567 g/mol  logS: -1.16336  SlogP: 0.909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151844  Sterimol/B1: 2.51592  Sterimol/B2: 2.5571  Sterimol/B3: 3.5037
  Sterimol/B4: 4.29329  Sterimol/L: 9.2768 
 
 Surface and Volume Properties
  Accessible surface: 285.061  Positive charged surface: 158.22  Negative charged surface: 126.841  Volume: 109.625
  Hydrophobic surface: 100.492  Hydrophilic surface: 184.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.