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BACHEM-ZINC02560790

 MMsINC code: MMs00483907
Type: Neutral
Formula: C15H23N3O4
SMILES:   O(C(C)(C)C)CC(NC(OCc1ccccc1)=O)C(=O)NN
InChI:   InChI=1/C15H23N3O4/c1-15(2,3)22-10-12(13(19)18-16)17-14(20)21-9-11-7-5-4-6-8-11/h4-8,12H,9-10,16H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=79.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.366 g/mol  logS: -2.99059  SlogP: 1.3528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085239  Sterimol/B1: 2.24242  Sterimol/B2: 2.86355  Sterimol/B3: 4.61356
  Sterimol/B4: 8.46678  Sterimol/L: 16.4181 
 
 Surface and Volume Properties
  Accessible surface: 603.543  Positive charged surface: 383.66  Negative charged surface: 219.882  Volume: 301.75
  Hydrophobic surface: 377.947  Hydrophilic surface: 225.596
 
 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: no related molecules available.