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


CHEMBLOCK-ZINC02601149

 MMsINC code: MMs00533108
Type: Tautomer
Formula: C21H21FN2O4
SMILES:   Fc1ccc(cc1)C\1N(CCNCCO)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C21H21FN2O4/c22-16-8-6-14(7-9-16)18-17(19(26)15-4-2-1-3-5-15)20(27)21(28)24(18)12-10-23-11-13-25/h1-9,18,23,25-26H,10-13H2/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)=97.9794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.407 g/mol  logS: -3.72198  SlogP: 1.9248  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.206328  Sterimol/B1: 2.47329  Sterimol/B2: 2.5686  Sterimol/B3: 7.5272
  Sterimol/B4: 8.08922  Sterimol/L: 16.5829 
 
 Surface and Volume Properties
  Accessible surface: 619.965  Positive charged surface: 388.203  Negative charged surface: 231.762  Volume: 354.125
  Hydrophobic surface: 441.236  Hydrophilic surface: 178.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs00533106
CHEMBLOCK-ZINC02601149