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


SIAL-ZINC05400870

 MMsINC code: MMs03932025
Type: Tautomer
Formula: C26H21NO7
SMILES:   O1C(c2c(cccc2)C1=O)/C(=C(\O)/C(=O)Nc1ccc(OCC)cc1)/C(=O)c1ccc
cc1O
InChI:   InChI=1/C26H21NO7/c1-2-33-16-13-11-15(12-14-16)27-25(31)23(30)21(22(29)19-9-5-6-10-20(19)28)24-17-7-3-4-8-18(17)26(32)34-24/h3-14,24,28,30H,2H2,1H3,(H,27,31)/b23-21+/t24-/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)=144.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.454 g/mol  logS: -6.18982  SlogP: 4.4316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0739244  Sterimol/B1: 3.2252  Sterimol/B2: 5.08616  Sterimol/B3: 5.16605
  Sterimol/B4: 7.36795  Sterimol/L: 19.6447 
 
 Surface and Volume Properties
  Accessible surface: 730.3  Positive charged surface: 416.676  Negative charged surface: 313.625  Volume: 417.375
  Hydrophobic surface: 529.89  Hydrophilic surface: 200.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:


MMs03932024
SIAL-ZINC05400870