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


ENAMINE-ZINC02726014

 MMsINC code: MMs01286557
Type: Neutral
Formula: C17H22FN3O4
SMILES:   Fc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(COC)C)C1=O)CC
InChI:   InChI=1/C17H22FN3O4/c1-4-17(12-5-7-13(18)8-6-12)15(23)21(16(24)20-17)9-14(22)19-11(2)10-25-3/h5-8,11H,4,9-10H2,1-3H3,(H,19,22)(H,20,24)/t11-,17-/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)=48.6933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.378 g/mol  logS: -3.26877  SlogP: 1.4454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723943  Sterimol/B1: 2.56015  Sterimol/B2: 3.84523  Sterimol/B3: 4.46972
  Sterimol/B4: 7.23594  Sterimol/L: 18.1137 
 
 Surface and Volume Properties
  Accessible surface: 597.455  Positive charged surface: 397.207  Negative charged surface: 200.249  Volume: 325.125
  Hydrophobic surface: 449.301  Hydrophilic surface: 148.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.