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


PUBCHEM-ZINC06933527

 MMsINC code: MMs03906790
Type: Ionized
Formula: C24H18NO6-
SMILES:   O1c2c(-c3c(cccc3)C1=O)ccc(OCC(=O)NC(C(=O)[O-])c1ccccc1)c2C
InChI:   InChI=1/C24H19NO6/c1-14-19(12-11-17-16-9-5-6-10-18(16)24(29)31-22(14)17)30-13-20(26)25-21(23(27)28)15-7-3-2-4-8-15/h2-12,21H,13H2,1H3,(H,25,26)(H,27,28)/p-1/t21-/m1/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)=124.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.409 g/mol  logS: -7.09917  SlogP: 2.27632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469181  Sterimol/B1: 2.10591  Sterimol/B2: 4.63601  Sterimol/B3: 4.75542
  Sterimol/B4: 7.28276  Sterimol/L: 20.0582 
 
 Surface and Volume Properties
  Accessible surface: 683.27  Positive charged surface: 357.106  Negative charged surface: 315.539  Volume: 383.875
  Hydrophobic surface: 508.324  Hydrophilic surface: 174.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs03906789
PUBCHEM-ZINC06933527