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CHEMBRIDGE-ZINC04845275

 MMsINC code: MMs00801628
Type: Tautomer
Formula: C23H24FNO5
SMILES:   Fc1ccccc1C\1N(CCCOC)C(=O)C(=O)/C/1=C(/O)\c1ccc(OCC)cc1
InChI:   InChI=1/C23H24FNO5/c1-3-30-16-11-9-15(10-12-16)21(26)19-20(17-7-4-5-8-18(17)24)25(13-6-14-29-2)23(28)22(19)27/h4-5,7-12,20,26H,3,6,13-14H2,1-2H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.445 g/mol  logS: -4.87958  SlogP: 3.7781  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148344  Sterimol/B1: 2.35634  Sterimol/B2: 3.3589  Sterimol/B3: 6.3092
  Sterimol/B4: 9.01279  Sterimol/L: 18.0125 
 
 Surface and Volume Properties
  Accessible surface: 666.307  Positive charged surface: 444.795  Negative charged surface: 221.512  Volume: 387.5
  Hydrophobic surface: 516.68  Hydrophilic surface: 149.627
 
 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:


MMs00801627
CHEMBRIDGE-ZINC04845275