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CHEMDIV-ZINC04425198

 MMsINC code: MMs00935266
Type: Neutral
Formula: C22H24N2O6
SMILES:   O(C(C(OC(=O)C)C(=O)NCc1ccccc1)C(=O)NCc1ccccc1)C(=O)C
InChI:   InChI=1/C22H24N2O6/c1-15(25)29-19(21(27)23-13-17-9-5-3-6-10-17)20(30-16(2)26)22(28)24-14-18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3,(H,23,27)(H,24,28)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -4.30254  SlogP: 2.0154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253081  Sterimol/B1: 2.42261  Sterimol/B2: 2.47188  Sterimol/B3: 8.8784
  Sterimol/B4: 9.03206  Sterimol/L: 15.6433 
 
 Surface and Volume Properties
  Accessible surface: 722.81  Positive charged surface: 402.482  Negative charged surface: 320.328  Volume: 394.375
  Hydrophobic surface: 589.32  Hydrophilic surface: 133.49
 
 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.