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IBS-ZINC04312219

 MMsINC code: MMs01884235
Type: Tautomer
Formula: C26H22FNO3
SMILES:   Fc1ccc(cc1)C1N(CCc2ccccc2)C(=O)C(O)=C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C26H22FNO3/c1-17-7-9-20(10-8-17)24(29)22-23(19-11-13-21(27)14-12-19)28(26(31)25(22)30)16-15-18-5-3-2-4-6-18/h2-14,23,30H,15-16H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.464 g/mol  logS: -6.46087  SlogP: 5.05059  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.203639  Sterimol/B1: 2.14065  Sterimol/B2: 3.99325  Sterimol/B3: 7.07712
  Sterimol/B4: 9.74593  Sterimol/L: 17.099 
 
 Surface and Volume Properties
  Accessible surface: 694.954  Positive charged surface: 370.659  Negative charged surface: 324.295  Volume: 400.25
  Hydrophobic surface: 591.919  Hydrophilic surface: 103.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01884234
IBS-ZINC04312219