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


IFLAB-ZINC04939755

 MMsINC code: MMs02067341
Type: Neutral
Formula: C17H23F2N3O4
SMILES:   Fc1cc(F)ccc1NC(=O)CC(NCCCN1CCOCC1)C(O)=O
InChI:   InChI=1/C17H23F2N3O4/c18-12-2-3-14(13(19)10-12)21-16(23)11-15(17(24)25)20-4-1-5-22-6-8-26-9-7-22/h2-3,10,15,20H,1,4-9,11H2,(H,21,23)(H,24,25)/t15-/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)=83.3959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.384 g/mol  logS: -2.21277  SlogP: 1.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727001  Sterimol/B1: 2.38938  Sterimol/B2: 3.33924  Sterimol/B3: 5.15643
  Sterimol/B4: 9.78316  Sterimol/L: 16.6798 
 
 Surface and Volume Properties
  Accessible surface: 638.001  Positive charged surface: 445.16  Negative charged surface: 192.841  Volume: 329
  Hydrophobic surface: 498.02  Hydrophilic surface: 139.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:  
   

Ions/Tautomers related molecules


MMs02067342
IFLAB-ZINC04939755