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


CHEMBLOCK-ZINC03669111

 MMsINC code: MMs00539938
Type: Neutral
Formula: C24H22N2O5
SMILES:   O(CCC)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C24H22N2O5/c1-2-13-31-19-10-6-8-17(15-19)22(27)25-18-9-5-7-16(14-18)23(28)26-21-12-4-3-11-20(21)24(29)30/h3-12,14-15H,2,13H2,1H3,(H,25,27)(H,26,28)(H,29,30)

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)=118.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -5.87362  SlogP: 4.6782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00952331  Sterimol/B1: 2.70422  Sterimol/B2: 2.86923  Sterimol/B3: 3.64857
  Sterimol/B4: 8.34633  Sterimol/L: 21.8842 
 
 Surface and Volume Properties
  Accessible surface: 723.104  Positive charged surface: 427.005  Negative charged surface: 296.099  Volume: 393
  Hydrophobic surface: 544.596  Hydrophilic surface: 178.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00539939
CHEMBLOCK-ZINC03669111