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BACHEM-ZINC02526306

 MMsINC code: MMs00483470
Type: Neutral
Formula: C11H23N3O3
SMILES:   O(C(C)(C)C)C(=O)NCCCCC(N)C(=O)N
InChI:   InChI=1/C11H23N3O3/c1-11(2,3)17-10(16)14-7-5-4-6-8(12)9(13)15/h8H,4-7,12H2,1-3H3,(H2,13,15)(H,14,16)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=25.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.323 g/mol  logS: -1.39679  SlogP: 0.494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420964  Sterimol/B1: 2.45857  Sterimol/B2: 3.13526  Sterimol/B3: 3.72595
  Sterimol/B4: 4.79908  Sterimol/L: 17.107 
 
 Surface and Volume Properties
  Accessible surface: 522.575  Positive charged surface: 386.912  Negative charged surface: 135.663  Volume: 249.75
  Hydrophobic surface: 265.638  Hydrophilic surface: 256.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00483471
BACHEM-ZINC02526306