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CHEMBLOCK-ZINC01097680

 MMsINC code: MMs00516250
Type: Neutral
Formula: C20H22N2O5
SMILES:   O(C)c1ccc(NC(=O)C2N(CC(O)C2)C(OCc2ccccc2)=O)cc1
InChI:   InChI=1/C20H22N2O5/c1-26-17-9-7-15(8-10-17)21-19(24)18-11-16(23)12-22(18)20(25)27-13-14-5-3-2-4-6-14/h2-10,16,18,23H,11-13H2,1H3,(H,21,24)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -3.69672  SlogP: 2.6721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638521  Sterimol/B1: 2.18647  Sterimol/B2: 3.59137  Sterimol/B3: 3.97501
  Sterimol/B4: 9.06437  Sterimol/L: 19.2966 
 
 Surface and Volume Properties
  Accessible surface: 671.185  Positive charged surface: 452.04  Negative charged surface: 219.144  Volume: 350.625
  Hydrophobic surface: 547.287  Hydrophilic surface: 123.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.