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


ENAMINE-ZINC03298721

 MMsINC code: MMs01357332
Type: Neutral
Formula: C18H21F2N3O5
SMILES:   FC(F)Oc1ccc(cc1)C1(NC(=O)N(CC(=O)NCC2OCCC2)C1=O)C
InChI:   InChI=1/C18H21F2N3O5/c1-18(11-4-6-12(7-5-11)28-16(19)20)15(25)23(17(26)22-18)10-14(24)21-9-13-3-2-8-27-13/h4-7,13,16H,2-3,8-10H2,1H3,(H,21,24)(H,22,26)/t13-,18+/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)=67.9339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.378 g/mol  logS: -3.13144  SlogP: 2.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421933  Sterimol/B1: 2.2598  Sterimol/B2: 2.40721  Sterimol/B3: 5.70817
  Sterimol/B4: 6.76571  Sterimol/L: 20.1479 
 
 Surface and Volume Properties
  Accessible surface: 642.035  Positive charged surface: 403.194  Negative charged surface: 238.841  Volume: 342.875
  Hydrophobic surface: 401.009  Hydrophilic surface: 241.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.