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IBS-ZINC01845365

 MMsINC code: MMs01778820
Type: Neutral
Formula: C20H22N2O5
SMILES:   O(C(=O)c1ccc(NC(=O)C(NCc2ccccc2)CC(O)=O)cc1)CC
InChI:   InChI=1/C20H22N2O5/c1-2-27-20(26)15-8-10-16(11-9-15)22-19(25)17(12-18(23)24)21-13-14-6-4-3-5-7-14/h3-11,17,21H,2,12-13H2,1H3,(H,22,25)(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -3.70851  SlogP: 2.7013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562134  Sterimol/B1: 3.38323  Sterimol/B2: 4.3794  Sterimol/B3: 4.47509
  Sterimol/B4: 6.49189  Sterimol/L: 20.7215 
 
 Surface and Volume Properties
  Accessible surface: 668.632  Positive charged surface: 413.302  Negative charged surface: 255.33  Volume: 352.875
  Hydrophobic surface: 485.19  Hydrophilic surface: 183.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.