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CHEMBLOCK-ZINC01097706

 MMsINC code: MMs00516257
Type: Neutral
Formula: C22H22N2O5
SMILES:   O(C)c1ccc(cc1)C1N(CCNC(=O)C)C(=O)C(O)=C1C(=O)c1ccccc1
InChI:   InChI=1/C22H22N2O5/c1-14(25)23-12-13-24-19(15-8-10-17(29-2)11-9-15)18(21(27)22(24)28)20(26)16-6-4-3-5-7-16/h3-11,19,27H,12-13H2,1-2H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.09291  SlogP: 2.5051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152329  Sterimol/B1: 2.57329  Sterimol/B2: 3.28002  Sterimol/B3: 6.34679
  Sterimol/B4: 8.67731  Sterimol/L: 16.7416 
 
 Surface and Volume Properties
  Accessible surface: 654.636  Positive charged surface: 412.85  Negative charged surface: 241.786  Volume: 374.125
  Hydrophobic surface: 485.695  Hydrophilic surface: 168.941
 
 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


MMs00516260
CHEMBLOCK-ZINC01097706


MMs00516258
CHEMBLOCK-ZINC01097706


MMs00516259
CHEMBLOCK-ZINC01097706


MMs00516261
CHEMBLOCK-ZINC01097706