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BACHEM-ZINC02517134

 MMsINC code: MMs00483333
Type: Ionized
Formula: C12H22N3O5-
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)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-20.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.324 g/mol  logS: -1.80294  SlogP: -0.5318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727358  Sterimol/B1: 2.40441  Sterimol/B2: 3.42172  Sterimol/B3: 3.78626
  Sterimol/B4: 9.04105  Sterimol/L: 15.7268 
 
 Surface and Volume Properties
  Accessible surface: 557.482  Positive charged surface: 381.363  Negative charged surface: 176.119  Volume: 277.125
  Hydrophobic surface: 259.355  Hydrophilic surface: 298.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00483332
BACHEM-ZINC02517134