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


ACROSORGANICS-ZINC02534411

 MMsINC code: MMs00013977
Type: Neutral
Formula: C7H9ClO
SMILES:   ClC1C2CC(CC2)C1=O
InChI:   InChI=1/C7H9ClO/c8-6-4-1-2-5(3-4)7(6)9/h4-6H,1-3H2/t4-,5+,6+/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)=33.7723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.601 g/mol  logS: -1.42297  SlogP: 2.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.633577  Sterimol/B1: 2.54814  Sterimol/B2: 2.60557  Sterimol/B3: 4.01905
  Sterimol/B4: 4.83144  Sterimol/L: 8.92432 
 
 Surface and Volume Properties
  Accessible surface: 300.924  Positive charged surface: 161.851  Negative charged surface: 139.073  Volume: 132
  Hydrophobic surface: 194.997  Hydrophilic surface: 105.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.