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BACHEM-ZINC02569780

 MMsINC code: MMs00484395
Type: Neutral
Formula: C9H18N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(CCN)C(O)=O
InChI:   InChI=1/C9H18N2O4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=18.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -0.71053  SlogP: 0.3131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949197  Sterimol/B1: 2.12853  Sterimol/B2: 3.36112  Sterimol/B3: 4.74662
  Sterimol/B4: 6.18835  Sterimol/L: 12.7473 
 
 Surface and Volume Properties
  Accessible surface: 452.508  Positive charged surface: 320.617  Negative charged surface: 131.891  Volume: 212.375
  Hydrophobic surface: 210.147  Hydrophilic surface: 242.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.