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


NCID-ZINC04896124

 MMsINC code: MMs02413232
Type: Neutral
Formula: C12H21ClO2
SMILES:   ClCC(OC1CCCCC1C(CC)C)=O
InChI:   InChI=1/C12H21ClO2/c1-3-9(2)10-6-4-5-7-11(10)15-12(14)8-13/h9-11H,3-8H2,1-2H3/t9-,10+,11-/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)=40.5137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.751 g/mol  logS: -3.98256  SlogP: 3.3733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18584  Sterimol/B1: 2.85452  Sterimol/B2: 3.788  Sterimol/B3: 3.81182
  Sterimol/B4: 7.15161  Sterimol/L: 12.2842 
 
 Surface and Volume Properties
  Accessible surface: 459.019  Positive charged surface: 297.129  Negative charged surface: 161.891  Volume: 233.875
  Hydrophobic surface: 322.612  Hydrophilic surface: 136.407
 
 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.