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


CHEMDIV-ZINC04911114

 MMsINC code: MMs00964662
Type: Neutral
Formula: C22H24ClNO3
SMILES:   Clc1ccccc1C1CC(=O)c2c([nH]c(C(OC3CCCCC3)=O)c2C)C1
InChI:   InChI=1/C22H24ClNO3/c1-13-20-18(24-21(13)22(26)27-15-7-3-2-4-8-15)11-14(12-19(20)25)16-9-5-6-10-17(16)23/h5-6,9-10,14-15,24H,2-4,7-8,11-12H2,1H3/t14-/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)=68.4898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.891 g/mol  logS: -4.9562  SlogP: 5.37869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513454  Sterimol/B1: 2.09991  Sterimol/B2: 3.29273  Sterimol/B3: 5.23957
  Sterimol/B4: 7.53745  Sterimol/L: 19.3232 
 
 Surface and Volume Properties
  Accessible surface: 654.386  Positive charged surface: 402.407  Negative charged surface: 251.979  Volume: 364.5
  Hydrophobic surface: 560.521  Hydrophilic surface: 93.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.