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


PUBCHEM-ZINC05354859

 MMsINC code: MMs03246641
Type: Neutral
Formula: C21H33ClO
SMILES:   ClC1CC2=CCC3C4CCC(C(O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H33ClO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,23H,5-12H2,1-3H3/t13-,15-,16+,17+,18-,19+,20-,21+/m0/s1

Download   format file 
Drug Similarity  |  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)=154.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.947 g/mol  logS: -6.24189  SlogP: 5.9735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124912  Sterimol/B1: 2.18894  Sterimol/B2: 3.60778  Sterimol/B3: 4.03455
  Sterimol/B4: 6.39432  Sterimol/L: 15.1287 
 
 Surface and Volume Properties
  Accessible surface: 529.627  Positive charged surface: 361.983  Negative charged surface: 167.645  Volume: 342.125
  Hydrophobic surface: 378.254  Hydrophilic surface: 151.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.