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


ACROSORGANICS-ZINC02166831

 MMsINC code: MMs00013015
Type: Neutral
Formula: C3H6ClNO
SMILES:   ClC(C(=O)N)C
InChI:   InChI=1/C3H6ClNO/c1-2(4)3(5)6/h2H,1H3,(H2,5,6)/t2-/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)=10.5474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 107.54 g/mol  logS: -0.96159  SlogP: 0.5189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210856  Sterimol/B1: 2.40386  Sterimol/B2: 2.8086  Sterimol/B3: 3.79542
  Sterimol/B4: 3.95264  Sterimol/L: 8.02683 
 
 Surface and Volume Properties
  Accessible surface: 257.659  Positive charged surface: 131.248  Negative charged surface: 126.411  Volume: 93
  Hydrophobic surface: 69.6837  Hydrophilic surface: 187.9753
 
 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.