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PUBCHEM-ZINC06522461

 MMsINC code: MMs03780766
Type: Neutral
Formula: C21H20N2O5
SMILES:   O(C)c1ccc(cc1)C(CC(=O)c1ccc(cc1)C)C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C21H20N2O5/c1-12-3-5-14(6-4-12)17(24)11-16(13-7-9-15(28-2)10-8-13)18-19(25)22-21(27)23-20(18)26/h3-10,16,18H,11H2,1-2H3,(H2,22,23,25,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -4.49367  SlogP: 2.34242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107846  Sterimol/B1: 3.0175  Sterimol/B2: 4.37455  Sterimol/B3: 6.58952
  Sterimol/B4: 7.40021  Sterimol/L: 15.3993 
 
 Surface and Volume Properties
  Accessible surface: 616.804  Positive charged surface: 388.608  Negative charged surface: 228.197  Volume: 348.625
  Hydrophobic surface: 422.375  Hydrophilic surface: 194.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.