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ASINEX-ZINC04866484

 MMsINC code: MMs00389959
Type: Neutral
Formula: C26H23NO4
SMILES:   O(CC)c1ccc(NC(=O)C2C3c4c(C(c5c3cccc5)C2C(O)=O)cccc4)cc1
InChI:   InChI=1/C26H23NO4/c1-2-31-16-13-11-15(12-14-16)27-25(28)23-21-17-7-3-5-9-19(17)22(24(23)26(29)30)20-10-6-4-8-18(20)21/h3-14,21-24H,2H2,1H3,(H,27,28)(H,29,30)/t21-,22+,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -5.12602  SlogP: 4.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101513  Sterimol/B1: 4.2409  Sterimol/B2: 4.27454  Sterimol/B3: 4.43332
  Sterimol/B4: 5.70746  Sterimol/L: 19.4817 
 
 Surface and Volume Properties
  Accessible surface: 661.215  Positive charged surface: 423.852  Negative charged surface: 237.363  Volume: 389.875
  Hydrophobic surface: 557.6  Hydrophilic surface: 103.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00389960
ASINEX-ZINC04866484