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


PUBCHEM-ZINC06482558

 MMsINC code: MMs03758932
Type: Ionized
Formula: C18H24F2NO2+
SMILES:   Fc1ccc(cc1)C1CC2[NH+](C(CC2)C1C(OC)=O)CCCF
InChI:   InChI=1/C18H23F2NO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/p+1/t14-,15-,16+,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)=45.8413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.391 g/mol  logS: -3.05605  SlogP: 1.8777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171812  Sterimol/B1: 2.30152  Sterimol/B2: 3.88713  Sterimol/B3: 3.99288
  Sterimol/B4: 9.15212  Sterimol/L: 15.5106 
 
 Surface and Volume Properties
  Accessible surface: 551.033  Positive charged surface: 382.311  Negative charged surface: 168.722  Volume: 312.375
  Hydrophobic surface: 488.349  Hydrophilic surface: 62.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03758931
PUBCHEM-ZINC06482558