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IBS-ZINC04957052

 MMsINC code: MMs01909514
Type: Neutral
Formula: C26H23NO4
SMILES:   O(C)c1cc(ccc1)C1N(CCc2ccccc2)C(=O)C(O)=C1C(=O)c1ccccc1
InChI:   InChI=1/C26H23NO4/c1-31-21-14-8-13-20(17-21)23-22(24(28)19-11-6-3-7-12-19)25(29)26(30)27(23)16-15-18-9-4-2-5-10-18/h2-14,17,23,29H,15-16H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -5.74235  SlogP: 4.61167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161112  Sterimol/B1: 2.25993  Sterimol/B2: 4.63345  Sterimol/B3: 4.6378
  Sterimol/B4: 10.6774  Sterimol/L: 17.5507 
 
 Surface and Volume Properties
  Accessible surface: 687.815  Positive charged surface: 409.366  Negative charged surface: 278.45  Volume: 402.375
  Hydrophobic surface: 570.055  Hydrophilic surface: 117.76
 
 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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Ions/Tautomers related molecules


MMs01909516
IBS-ZINC04957052


MMs01909515
IBS-ZINC04957052


MMs01909517
IBS-ZINC04957052