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IBS-ZINC02099841

 MMsINC code: MMs01784710
Type: Neutral
Formula: C21H22N2O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)c1ccccc1)=C(C)C)Cc1ccccc1
InChI:   InChI=1/C21H22N2O4/c1-14(2)18(23-19(24)16-11-7-4-8-12-16)20(25)22-17(21(26)27)13-15-9-5-3-6-10-15/h3-12,17H,13H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.12447  SlogP: 2.52237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381153  Sterimol/B1: 3.24471  Sterimol/B2: 3.85335  Sterimol/B3: 7.231
  Sterimol/B4: 8.91929  Sterimol/L: 13.4855 
 
 Surface and Volume Properties
  Accessible surface: 623.957  Positive charged surface: 357.85  Negative charged surface: 266.107  Volume: 356.75
  Hydrophobic surface: 506.229  Hydrophilic surface: 117.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01784711
IBS-ZINC02099841