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BACHEM-ZINC02569803

 MMsINC code: MMs00484410
Type: Neutral
Formula: C9H18N2O4
SMILES:   O(C(C)(C)C)C(=O)NCC(N)C(OC)=O
InChI:   InChI=1/C9H18N2O4/c1-9(2,3)15-8(13)11-5-6(10)7(12)14-4/h6H,5,10H2,1-4H3,(H,11,13)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=36.7893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -0.92109  SlogP: 0.0114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639362  Sterimol/B1: 2.19227  Sterimol/B2: 2.57107  Sterimol/B3: 4.10694
  Sterimol/B4: 5.6824  Sterimol/L: 14.9307 
 
 Surface and Volume Properties
  Accessible surface: 462.802  Positive charged surface: 348.011  Negative charged surface: 114.791  Volume: 211.375
  Hydrophobic surface: 273.634  Hydrophilic surface: 189.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.