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BACHEM-ZINC02575119

 MMsINC code: MMs00484497
Type: Neutral
Formula: C9H18N2O4
SMILES:   OC(=O)C(NC(=O)C(N)C(CC)C)CO
InChI:   InChI=1/C9H18N2O4/c1-3-5(2)7(10)8(13)11-6(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=54.9685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -0.49374  SlogP: -1.0785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149941  Sterimol/B1: 2.41884  Sterimol/B2: 3.61167  Sterimol/B3: 3.70319
  Sterimol/B4: 5.66719  Sterimol/L: 12.6289 
 
 Surface and Volume Properties
  Accessible surface: 425.217  Positive charged surface: 304.157  Negative charged surface: 121.06  Volume: 206.625
  Hydrophobic surface: 187.07  Hydrophilic surface: 238.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.