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ASINEX-ZINC05007189

 MMsINC code: MMs00434554
Type: Neutral
Formula: C16H23N3O5
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)C)CO)C
InChI:   InChI=1/C16H23N3O5/c1-10(14(21)19-13(9-20)16(23)24-2)18-15(22)12(17)8-11-6-4-3-5-7-11/h3-7,10,12-13,20H,8-9,17H2,1-2H3,(H,18,22)(H,19,21)/t10-,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.376 g/mol  logS: -1.98925  SlogP: -1.28883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612448  Sterimol/B1: 2.1299  Sterimol/B2: 2.75948  Sterimol/B3: 6.01096
  Sterimol/B4: 6.36114  Sterimol/L: 19.7103 
 
 Surface and Volume Properties
  Accessible surface: 626.406  Positive charged surface: 431.896  Negative charged surface: 194.511  Volume: 320.125
  Hydrophobic surface: 414.11  Hydrophilic surface: 212.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00434555
ASINEX-ZINC05007189