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BACHEM-ZINC02517134

 MMsINC code: MMs00483332
Type: Neutral
Formula: C12H23N3O5
SMILES:   O(C(C)(C)C)C(=O)NC(CCCCNC(=O)N)C(O)=O
InChI:   InChI=1/C12H23N3O5/c1-12(2,3)20-11(19)15-8(9(16)17)6-4-5-7-14-10(13)18/h8H,4-7H2,1-3H3,(H,15,19)(H,16,17)(H3,13,14,18)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.14855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.332 g/mol  logS: -1.54249  SlogP: 0.8029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468842  Sterimol/B1: 2.14624  Sterimol/B2: 2.71785  Sterimol/B3: 4.72921
  Sterimol/B4: 8.33462  Sterimol/L: 16.8037 
 
 Surface and Volume Properties
  Accessible surface: 571.473  Positive charged surface: 404.327  Negative charged surface: 167.146  Volume: 276.625
  Hydrophobic surface: 261.738  Hydrophilic surface: 309.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00483333
BACHEM-ZINC02517134