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CHEMBLOCK-ZINC04580326

 MMsINC code: MMs00558952
Type: Neutral
Formula: C22H22N2O6
SMILES:   O(C)c1cc(O)c(cc1)C1NC(C2C1C(=O)N(Cc1ccccc1)C2=O)(C(O)=O)C
InChI:   InChI=1/C22H22N2O6/c1-22(21(28)29)17-16(18(23-22)14-9-8-13(30-2)10-15(14)25)19(26)24(20(17)27)11-12-6-4-3-5-7-12/h3-10,16-18,23,25H,11H2,1-2H3,(H,28,29)/t16-,17+,18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -3.16929  SlogP: 2.0517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355108  Sterimol/B1: 4.69263  Sterimol/B2: 4.98556  Sterimol/B3: 5.06821
  Sterimol/B4: 6.64947  Sterimol/L: 13.2452 
 
 Surface and Volume Properties
  Accessible surface: 605.206  Positive charged surface: 396.816  Negative charged surface: 208.39  Volume: 370.5
  Hydrophobic surface: 394.546  Hydrophilic surface: 210.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00558953
CHEMBLOCK-ZINC04580326