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


NCID-ZINC01597316

 MMsINC code: MMs02251196
Type: Neutral
Formula: C13H23ClO2
SMILES:   ClC(C(OC1CCC(CC1)CC(C)C)=O)C
InChI:   InChI=1/C13H23ClO2/c1-9(2)8-11-4-6-12(7-5-11)16-13(15)10(3)14/h9-12H,4-8H2,1-3H3/t10-,11-,12-/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)=35.8011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.778 g/mol  logS: -4.62322  SlogP: 4.1817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739664  Sterimol/B1: 2.55501  Sterimol/B2: 3.88372  Sterimol/B3: 4.3039
  Sterimol/B4: 4.52282  Sterimol/L: 15.7863 
 
 Surface and Volume Properties
  Accessible surface: 501.961  Positive charged surface: 326.179  Negative charged surface: 175.782  Volume: 254
  Hydrophobic surface: 347.299  Hydrophilic surface: 154.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.