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


ENAMINE-ZINC06940175

 MMsINC code: MMs01714752
Type: Neutral
Formula: C23H30F2NO3+
SMILES:   Fc1ccc(cc1)C(OCC(O)C[NH+]1CCCCC1CCO)c1ccc(F)cc1
InChI:   InChI=1/C23H29F2NO3/c24-19-8-4-17(5-9-19)23(18-6-10-20(25)11-7-18)29-16-22(28)15-26-13-2-1-3-21(26)12-14-27/h4-11,21-23,27-28H,1-3,12-16H2/p+1/t21-,22+/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)=75.9115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.493 g/mol  logS: -4.28328  SlogP: 2.347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107832  Sterimol/B1: 3.13291  Sterimol/B2: 3.96806  Sterimol/B3: 5.39626
  Sterimol/B4: 8.06823  Sterimol/L: 15.7004 
 
 Surface and Volume Properties
  Accessible surface: 700.222  Positive charged surface: 466.976  Negative charged surface: 233.246  Volume: 398.75
  Hydrophobic surface: 608.102  Hydrophilic surface: 92.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01714753
ENAMINE-ZINC06940175