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


PUBCHEM-ZINC02989094

 MMsINC code: MMs02975728
Type: Neutral
Formula: C21H13ClN2O6
SMILES:   Clc1cc(\C=C/2\C(=O)N(c3ccc(cc3)C(O)=O)C(=O)NC\2=O)c(OCC#C)cc
1
InChI:   InChI=1/C21H13ClN2O6/c1-2-9-30-17-8-5-14(22)10-13(17)11-16-18(25)23-21(29)24(19(16)26)15-6-3-12(4-7-15)20(27)28/h1,3-8,10-11H,9H2,(H,27,28)(H,23,25,29)/b16-11+

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)=94.8834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.796 g/mol  logS: -6.20169  SlogP: 2.71661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458238  Sterimol/B1: 2.5009  Sterimol/B2: 3.41169  Sterimol/B3: 3.55748
  Sterimol/B4: 11.1919  Sterimol/L: 17.8912 
 
 Surface and Volume Properties
  Accessible surface: 671.651  Positive charged surface: 309.152  Negative charged surface: 362.499  Volume: 359.625
  Hydrophobic surface: 420.911  Hydrophilic surface: 250.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02975729
PUBCHEM-ZINC02989094