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IBS-ZINC04870528

 MMsINC code: MMs01903268
Type: Tautomer
Formula: C23H25FN2O4
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CCCN(C)C)C(=O)C\1=O)c1cc(OC)ccc1
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/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.461 g/mol  logS: -4.30762  SlogP: 3.3032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0746793  Sterimol/B1: 3.39325  Sterimol/B2: 3.49069  Sterimol/B3: 4.15373
  Sterimol/B4: 9.46095  Sterimol/L: 17.8966 
 
 Surface and Volume Properties
  Accessible surface: 663.79  Positive charged surface: 472.866  Negative charged surface: 190.924  Volume: 390.75
  Hydrophobic surface: 555.886  Hydrophilic surface: 107.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:


MMs01903265
IBS-ZINC04870528