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


CHEMBLOCK-ZINC04632223

 MMsINC code: MMs00567313
Type: Ionized
Formula: C21H22FN2O5+
SMILES:   Fc1ccc(cc1)C(=O)C=1C(N(CC[NH2+]CCO)C(=O)C=1O)c1cc(O)ccc1
InChI:   InChI=1/C21H21FN2O5/c22-15-6-4-13(5-7-15)19(27)17-18(14-2-1-3-16(26)12-14)24(21(29)20(17)28)10-8-23-9-11-25/h1-7,12,18,23,25-26,28H,8-11H2/p+1/t18-/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)=68.3428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.414 g/mol  logS: -3.33564  SlogP: 0.7608  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.318372  Sterimol/B1: 2.91607  Sterimol/B2: 4.22487  Sterimol/B3: 6.94319
  Sterimol/B4: 8.28528  Sterimol/L: 15.2188 
 
 Surface and Volume Properties
  Accessible surface: 649.603  Positive charged surface: 415.477  Negative charged surface: 234.126  Volume: 368.125
  Hydrophobic surface: 420.586  Hydrophilic surface: 229.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs00567307
CHEMBLOCK-ZINC04632223