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PUBCHEM-ZINC06188293

 MMsINC code: MMs03589558
Type: Neutral
Formula: C26H23NO4
SMILES:   OC1=C(C(=O)CCc2ccccc2)C(N(Cc2ccccc2)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C26H23NO4/c28-21-14-12-20(13-15-21)24-23(22(29)16-11-18-7-3-1-4-8-18)25(30)26(31)27(24)17-19-9-5-2-6-10-19/h1-10,12-15,24,28,30H,11,16-17H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -5.21194  SlogP: 4.85157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217699  Sterimol/B1: 3.08205  Sterimol/B2: 3.50403  Sterimol/B3: 7.05624
  Sterimol/B4: 7.92097  Sterimol/L: 16.6011 
 
 Surface and Volume Properties
  Accessible surface: 676.028  Positive charged surface: 394.284  Negative charged surface: 281.744  Volume: 399.5
  Hydrophobic surface: 518.484  Hydrophilic surface: 157.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs03589559
PUBCHEM-ZINC06188293


MMs03589560
PUBCHEM-ZINC06188293


MMs03589561
PUBCHEM-ZINC06188293