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


IBS-ZINC02139983

 MMsINC code: MMs01794724
Type: Neutral
Formula: C19H29ClO
SMILES:   ClC1CC2CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C19H29ClO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3/t12-,13+,14+,15-,16-,18-,19+/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)=114.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.893 g/mol  logS: -5.51443  SlogP: 5.6255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256582  Sterimol/B1: 2.75564  Sterimol/B2: 3.87879  Sterimol/B3: 4.66774
  Sterimol/B4: 5.38796  Sterimol/L: 13.1151 
 
 Surface and Volume Properties
  Accessible surface: 482.707  Positive charged surface: 316.337  Negative charged surface: 166.37  Volume: 309.625
  Hydrophobic surface: 363.99  Hydrophilic surface: 118.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.