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


PUBCHEM-ZINC06522749

 MMsINC code: MMs03781025
Type: Ionized
Formula: C18H25FNO2+
SMILES:   FCCOC(=O)C1C2[NH+](C(CC1c1ccc(cc1)C)CC2)C
InChI:   InChI=1/C18H24FNO2/c1-12-3-5-13(6-4-12)15-11-14-7-8-16(20(14)2)17(15)18(21)22-10-9-19/h3-6,14-17H,7-11H2,1-2H3/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)=57.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.401 g/mol  logS: -3.03322  SlogP: 1.65692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198057  Sterimol/B1: 2.314  Sterimol/B2: 3.23175  Sterimol/B3: 4.62447
  Sterimol/B4: 8.96367  Sterimol/L: 13.6798 
 
 Surface and Volume Properties
  Accessible surface: 541.831  Positive charged surface: 405.022  Negative charged surface: 136.809  Volume: 309.25
  Hydrophobic surface: 451.525  Hydrophilic surface: 90.306
 
 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:


MMs03781024
PUBCHEM-ZINC06522749