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


CHEMBLOCK-ZINC04626049

MMsINC code: MMs00565944

Type: Ionized
Formula: C22H24FN2O5+
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(CC[NH2+]CCO)C(=O)C1=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H23FN2O5/c1-30-17-8-4-14(5-9-17)19-18(20(27)15-2-6-16(23)7-3-15)21(28)22(29)25(19)12-10-24-11-13-26/h2-9,18-19,24,26H,10-13H2,1H3/p+1/t18-,19-/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)=87.6035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.441 g/mol  logS: -3.64631  SlogP: 0.437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163897  Sterimol/B1: 2.19956  Sterimol/B2: 4.24953  Sterimol/B3: 5.70303
  Sterimol/B4: 10.0063  Sterimol/L: 16.8904 
 
 Surface and Volume Properties
  Accessible surface: 674.009  Positive charged surface: 456.426  Negative charged surface: 217.582  Volume: 387.125
  Hydrophobic surface: 490.607  Hydrophilic surface: 183.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00565937
CHEMBLOCK-ZINC04626049