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CHEMBLOCK-ZINC04727963

 MMsINC code: MMs00574965
Type: Neutral
Formula: C21H19N3O5
SMILES:   O(C)c1ccc(cc1)C1NC(=O)N(C2=C1C(=O)N(C2)c1cc(ccc1)C(O)=O)C
InChI:   InChI=1/C21H19N3O5/c1-23-16-11-24(14-5-3-4-13(10-14)20(26)27)19(25)17(16)18(22-21(23)28)12-6-8-15(29-2)9-7-12/h3-10,18H,11H2,1-2H3,(H,22,28)(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.0551  SlogP: 2.4859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124476  Sterimol/B1: 2.3373  Sterimol/B2: 3.40933  Sterimol/B3: 4.78667
  Sterimol/B4: 10.4138  Sterimol/L: 15.0268 
 
 Surface and Volume Properties
  Accessible surface: 632.359  Positive charged surface: 414.196  Negative charged surface: 218.162  Volume: 355.75
  Hydrophobic surface: 441.73  Hydrophilic surface: 190.629
 
 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


MMs00574966
CHEMBLOCK-ZINC04727963