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


CHEMDIV-ZINC02952842

 MMsINC code: MMs00897540
Type: Neutral
Formula: C18H15ClN2O5
SMILES:   Clc1cc(NC(=O)C2=Cc3c(OC2=O)c(ncc3CO)C)ccc1OC
InChI:   InChI=1/C18H15ClN2O5/c1-9-16-12(10(8-22)7-20-9)6-13(18(24)26-16)17(23)21-11-3-4-15(25-2)14(19)5-11/h3-7,22H,8H2,1-2H3,(H,21,23)

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)=100.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.78 g/mol  logS: -4.38796  SlogP: 2.75182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126635  Sterimol/B1: 1.98863  Sterimol/B2: 2.8937  Sterimol/B3: 3.12433
  Sterimol/B4: 8.59853  Sterimol/L: 18.2297 
 
 Surface and Volume Properties
  Accessible surface: 607.587  Positive charged surface: 377.787  Negative charged surface: 229.8  Volume: 321.125
  Hydrophobic surface: 451.312  Hydrophilic surface: 156.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.