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IBS-ZINC04903555

 MMsINC code: MMs01907033
Type: Tautomer
Formula: C23H18FNO5
SMILES:   Fc1cc(ccc1)C\1N(Cc2occc2)C(=O)C(=O)/C/1=C(\O)/c1ccc(OC)cc1
InChI:   InChI=1/C23H18FNO5/c1-29-17-9-7-14(8-10-17)21(26)19-20(15-4-2-5-16(24)12-15)25(23(28)22(19)27)13-18-6-3-11-30-18/h2-12,20,26H,13H2,1H3/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.397 g/mol  logS: -5.72743  SlogP: 4.4111  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125356  Sterimol/B1: 3.6093  Sterimol/B2: 4.57099  Sterimol/B3: 5.22692
  Sterimol/B4: 7.92972  Sterimol/L: 16.9539 
 
 Surface and Volume Properties
  Accessible surface: 643.977  Positive charged surface: 349.31  Negative charged surface: 294.667  Volume: 366.125
  Hydrophobic surface: 531.949  Hydrophilic surface: 112.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01907029
IBS-ZINC04903555