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PUBCHEM-ZINC06621268

 MMsINC code: MMs03824560
Type: Tautomer
Formula: C23H24FNO5
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CCCOC)C(=O)C\1=O)c1cc(OCC)ccc1
InChI:   InChI=1/C23H24FNO5/c1-3-30-18-7-4-6-16(14-18)20-19(21(26)15-8-10-17(24)11-9-15)22(27)23(28)25(20)12-5-13-29-2/h4,6-11,14,20,26H,3,5,12-13H2,1-2H3/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.177 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: 0.0823349  Sterimol/B1: 2.19025  Sterimol/B2: 2.80649  Sterimol/B3: 4.95564
  Sterimol/B4: 11.5926  Sterimol/L: 17.6791 
 
 Surface and Volume Properties
  Accessible surface: 691.479  Positive charged surface: 470.019  Negative charged surface: 221.46  Volume: 389.25
  Hydrophobic surface: 558.702  Hydrophilic surface: 132.777
 
 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:


MMs03824557
PUBCHEM-ZINC06621268