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BACHEM-ZINC02560850

 MMsINC code: MMs00483962
Type: Neutral
Formula: C13H23N3O6
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)NCC(=O)N(CC(O)=O)C)C
InChI:   InChI=1/C13H23N3O6/c1-8(15-12(21)22-13(2,3)4)11(20)14-6-9(17)16(5)7-10(18)19/h8H,6-7H2,1-5H3,(H,14,20)(H,15,21)(H,18,19)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=54.8449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.342 g/mol  logS: -1.38376  SlogP: -0.4412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361299  Sterimol/B1: 2.08572  Sterimol/B2: 2.59189  Sterimol/B3: 4.14284
  Sterimol/B4: 6.0601  Sterimol/L: 19.0177 
 
 Surface and Volume Properties
  Accessible surface: 591.069  Positive charged surface: 412.275  Negative charged surface: 178.794  Volume: 297.625
  Hydrophobic surface: 307.801  Hydrophilic surface: 283.268
 
 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


MMs00483963
BACHEM-ZINC02560850