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


CHEMBLOCK-ZINC04632222

 MMsINC code: MMs00567306
Type: Ionized
Formula: C21H22FN2O5+
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(CC[NH2+]CCO)C(=O)C/1=O)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/h1-7,12,18,23,25-27H,8-11H2/p+1/b19-17-/t18-/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)=74.3353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.414 g/mol  logS: -3.33564  SlogP: 0.6042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148774  Sterimol/B1: 2.55409  Sterimol/B2: 4.17221  Sterimol/B3: 7.23724
  Sterimol/B4: 7.43813  Sterimol/L: 15.8022 
 
 Surface and Volume Properties
  Accessible surface: 635.852  Positive charged surface: 411.688  Negative charged surface: 224.164  Volume: 368.5
  Hydrophobic surface: 396.724  Hydrophilic surface: 239.128
 
 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:


MMs00567299
CHEMBLOCK-ZINC04632222