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IBS-ZINC04301905

 MMsINC code: MMs01883433
Type: Neutral
Formula: C20H28N2O5
SMILES:   O(C(C)(C)C)C(=O)N1CCC(CC1)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H28N2O5/c1-20(2,3)27-19(26)22-11-9-15(10-12-22)17(23)21-16(18(24)25)13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,21,23)(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.453 g/mol  logS: -3.02221  SlogP: 2.44557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693929  Sterimol/B1: 1.969  Sterimol/B2: 5.23209  Sterimol/B3: 5.46509
  Sterimol/B4: 5.77522  Sterimol/L: 16.7934 
 
 Surface and Volume Properties
  Accessible surface: 655.541  Positive charged surface: 442.129  Negative charged surface: 213.412  Volume: 366.25
  Hydrophobic surface: 470.203  Hydrophilic surface: 185.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01883434
IBS-ZINC04301905