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


CHEMBRIDGE-ZINC01062187

 MMsINC code: MMs00656225
Type: Neutral
Formula: C21H22ClNO3
SMILES:   Clc1ccccc1C1CC(=O)c2c([nH]c(C(OC3CCCC3)=O)c2C)C1
InChI:   InChI=1/C21H22ClNO3/c1-12-19-17(23-20(12)21(25)26-14-6-2-3-7-14)10-13(11-18(19)24)15-8-4-5-9-16(15)22/h4-5,8-9,13-14,23H,2-3,6-7,10-11H2,1H3/t13-/m1/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)=73.9822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.864 g/mol  logS: -4.44098  SlogP: 4.98859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543287  Sterimol/B1: 2.07829  Sterimol/B2: 3.55681  Sterimol/B3: 5.05751
  Sterimol/B4: 7.9659  Sterimol/L: 18.2907 
 
 Surface and Volume Properties
  Accessible surface: 632.167  Positive charged surface: 378.566  Negative charged surface: 253.601  Volume: 349.75
  Hydrophobic surface: 538.783  Hydrophilic surface: 93.384
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.