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


PUBCHEM-ZINC00704227

 MMsINC code: MMs02731483
Type: Ionized
Formula: C27H21ClNO5-
SMILES:   Clc1ccc(cc1)C1N(CC(CC(=O)[O-])c2ccccc2)C(=O)C(O)=C1C(=O)c1cc
ccc1
InChI:   InChI=1/C27H22ClNO5/c28-21-13-11-18(12-14-21)24-23(25(32)19-9-5-2-6-10-19)26(33)27(34)29(24)16-20(15-22(30)31)17-7-3-1-4-8-17/h1-14,20,24,33H,15-16H2,(H,30,31)/p-1/t20-,24-/m1/s1

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)=83.7126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.92 g/mol  logS: -6.43903  SlogP: 3.9376  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.24025  Sterimol/B1: 3.15783  Sterimol/B2: 4.26178  Sterimol/B3: 7.71907
  Sterimol/B4: 7.76008  Sterimol/L: 15.7785 
 
 Surface and Volume Properties
  Accessible surface: 691.189  Positive charged surface: 333.715  Negative charged surface: 357.474  Volume: 436.625
  Hydrophobic surface: 516.8  Hydrophilic surface: 174.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02731478
PUBCHEM-ZINC00704227