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


PUBCHEM-ZINC05167138

 MMsINC code: MMs03219401
Type: Neutral
Formula: C21H29ClO2
SMILES:   ClC1C2=CC(=O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2)C)C1)C
InChI:   InChI=1/C21H29ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19H,4-9,11H2,1-3H3/t14-,15+,16-,17+,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)=116.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.914 g/mol  logS: -5.64516  SlogP: 5.3607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155962  Sterimol/B1: 2.15512  Sterimol/B2: 2.64165  Sterimol/B3: 4.76165
  Sterimol/B4: 7.48543  Sterimol/L: 14.8787 
 
 Surface and Volume Properties
  Accessible surface: 524.233  Positive charged surface: 307.699  Negative charged surface: 216.533  Volume: 341
  Hydrophobic surface: 366.813  Hydrophilic surface: 157.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.