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PUBCHEM-ZINC06162466

 MMsINC code: MMs03575003
Type: Ionized
Formula: C26H32FN2O4+
SMILES:   Fc1ccc(cc1)C1N(CCC[NH+](C)C)C(=O)C(O)=C1C(=O)c1cc(C)c(OCCC)c
c1
InChI:   InChI=1/C26H31FN2O4/c1-5-15-33-21-12-9-19(16-17(21)2)24(30)22-23(18-7-10-20(27)11-8-18)29(26(32)25(22)31)14-6-13-28(3)4/h7-12,16,23,31H,5-6,13-15H2,1-4H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.55 g/mol  logS: -4.97268  SlogP: 3.13132  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130021  Sterimol/B1: 2.31243  Sterimol/B2: 5.13601  Sterimol/B3: 6.44278
  Sterimol/B4: 8.26078  Sterimol/L: 20.1317 
 
 Surface and Volume Properties
  Accessible surface: 783.932  Positive charged surface: 558.72  Negative charged surface: 225.212  Volume: 453
  Hydrophobic surface: 598.305  Hydrophilic surface: 185.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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
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Parent related molecule:


MMs03574999
PUBCHEM-ZINC06162466