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


SIAL-ZINC05315909

 MMsINC code: MMs03929050
Type: Tautomer
Formula: C26H21NO6
SMILES:   O1C(c2c(cccc2)C1=O)/C(=C(\O)/C(=O)Nc1c(cccc1C)C)/C(=O)c1cccc
c1O
InChI:   InChI=1/C26H21NO6/c1-14-8-7-9-15(2)21(14)27-25(31)23(30)20(22(29)18-12-5-6-13-19(18)28)24-16-10-3-4-11-17(16)26(32)33-24/h3-13,24,28,30H,1-2H3,(H,27,31)/b23-20+/t24-/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)=159.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.455 g/mol  logS: -6.13317  SlogP: 4.64974  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177973  Sterimol/B1: 2.12324  Sterimol/B2: 3.87472  Sterimol/B3: 7.05398
  Sterimol/B4: 9.20356  Sterimol/L: 16.4811 
 
 Surface and Volume Properties
  Accessible surface: 679.393  Positive charged surface: 368.684  Negative charged surface: 310.708  Volume: 406
  Hydrophobic surface: 524.351  Hydrophilic surface: 155.042
 
 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:  
   
Parent related molecule:


MMs03929048
SIAL-ZINC05315909