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


CHEMDIV-ZINC00426558

 MMsINC code: MMs00851649
Type: Neutral
Formula: C15H15ClN2O3
SMILES:   Clc1cc(NC(=O)c2noc3c2CCCCC3)c(O)cc1
InChI:   InChI=1/C15H15ClN2O3/c16-9-6-7-12(19)11(8-9)17-15(20)14-10-4-2-1-3-5-13(10)21-18-14/h6-8,19H,1-5H2,(H,17,20)

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)=85.3748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.749 g/mol  logS: -4.13051  SlogP: 3.55474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399861  Sterimol/B1: 3.17208  Sterimol/B2: 3.23642  Sterimol/B3: 4.46035
  Sterimol/B4: 5.12273  Sterimol/L: 15.2484 
 
 Surface and Volume Properties
  Accessible surface: 519.233  Positive charged surface: 297.966  Negative charged surface: 221.267  Volume: 268.5
  Hydrophobic surface: 407.19  Hydrophilic surface: 112.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.