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


CHEMDIV-ZINC04920412

 MMsINC code: MMs00967529
Type: Neutral
Formula: C20H17ClN2O5
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)NCC2Oc3c(OC2)cccc3)cc1
InChI:   InChI=1/C20H17ClN2O5/c21-11-5-6-15-13(7-11)14(19(23-15)20(25)26)8-18(24)22-9-12-10-27-16-3-1-2-4-17(16)28-12/h1-7,12,23H,8-10H2,(H,22,24)(H,25,26)/t12-/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)=69.9608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.818 g/mol  logS: -4.78293  SlogP: 3.01817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477206  Sterimol/B1: 2.86005  Sterimol/B2: 4.50786  Sterimol/B3: 5.73292
  Sterimol/B4: 6.39534  Sterimol/L: 18.8172 
 
 Surface and Volume Properties
  Accessible surface: 654.482  Positive charged surface: 367.833  Negative charged surface: 283.345  Volume: 347.75
  Hydrophobic surface: 491.222  Hydrophilic surface: 163.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00967530
CHEMDIV-ZINC04920412