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


NCID-ZINC04722135

 MMsINC code: MMs02397427
Type: Neutral
Formula: C12H21ClO2
SMILES:   ClC(C(OC1CCCCC1C(C)C)=O)C
InChI:   InChI=1/C12H21ClO2/c1-8(2)10-6-4-5-7-11(10)15-12(14)9(3)13/h8-11H,4-7H2,1-3H3/t9-,10-,11-/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)=36.7711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.751 g/mol  logS: -3.79455  SlogP: 3.7916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205653  Sterimol/B1: 2.48887  Sterimol/B2: 2.68927  Sterimol/B3: 4.22942
  Sterimol/B4: 7.45636  Sterimol/L: 11.2724 
 
 Surface and Volume Properties
  Accessible surface: 451.702  Positive charged surface: 284.796  Negative charged surface: 166.906  Volume: 235.625
  Hydrophobic surface: 314.009  Hydrophilic surface: 137.693
 
 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.