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ENAMINE-ZINC06940171

 MMsINC code: MMs01714750
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0514 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: 0.158239  Sterimol/B1: 3.4829  Sterimol/B2: 4.46777  Sterimol/B3: 5.32864
  Sterimol/B4: 8.23154  Sterimol/L: 15.5868 
 
 Surface and Volume Properties
  Accessible surface: 698.06  Positive charged surface: 467.055  Negative charged surface: 231.005  Volume: 399.875
  Hydrophobic surface: 611.746  Hydrophilic surface: 86.314
 
 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
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Ions/Tautomers related molecules


MMs01714751
ENAMINE-ZINC06940171