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IBS-ZINC05034728

 MMsINC code: MMs01916873
Type: Neutral
Formula: C22H20N2O5
SMILES:   O=C\1N(c2ccc(cc2)C(CC)C)C(=O)NC(=O)/C/1=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C22H20N2O5/c1-3-13(2)15-8-10-17(11-9-15)24-20(26)18(19(25)23-22(24)29)12-14-4-6-16(7-5-14)21(27)28/h4-13H,3H2,1-2H3,(H,27,28)(H,23,25,29)/b18-12-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=87.3874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.411 g/mol  logS: -6.51795  SlogP: 3.5647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661441  Sterimol/B1: 2.91474  Sterimol/B2: 4.31122  Sterimol/B3: 5.96686
  Sterimol/B4: 7.49701  Sterimol/L: 16.0765 
 
 Surface and Volume Properties
  Accessible surface: 652.828  Positive charged surface: 384.489  Negative charged surface: 268.34  Volume: 363.25
  Hydrophobic surface: 393.282  Hydrophilic surface: 259.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs01916874
IBS-ZINC05034728