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IBS-ZINC04870529

 MMsINC code: MMs01903280
Type: Ionized
Formula: C23H26FN2O4+
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(CCC[NH+](C)C)C(=O)C/1=O)c1cc(OC)cc
c1
InChI:   InChI=1/C23H25FN2O4/c1-25(2)12-5-13-26-20(16-6-4-7-18(14-16)30-3)19(22(28)23(26)29)21(27)15-8-10-17(24)11-9-15/h4,6-11,14,20,27H,5,12-13H2,1-3H3/p+1/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.469 g/mol  logS: -4.28323  SlogP: 1.8861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.262587  Sterimol/B1: 5.19761  Sterimol/B2: 5.82036  Sterimol/B3: 5.94581
  Sterimol/B4: 7.32907  Sterimol/L: 15.1887 
 
 Surface and Volume Properties
  Accessible surface: 672.309  Positive charged surface: 476.8  Negative charged surface: 195.509  Volume: 401.125
  Hydrophobic surface: 483.197  Hydrophilic surface: 189.112
 
 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:


MMs01903273
IBS-ZINC04870529