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BACHEM-ZINC02560689

 MMsINC code: MMs00483830
Type: Neutral
Formula: C10H20N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(CCCN)C(O)=O
InChI:   InChI=1/C10H20N2O4/c1-10(2,3)16-9(15)12-7(8(13)14)5-4-6-11/h7H,4-6,11H2,1-3H3,(H,12,15)(H,13,14)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.28 g/mol  logS: -0.9123  SlogP: 0.7032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080925  Sterimol/B1: 2.14608  Sterimol/B2: 3.28913  Sterimol/B3: 4.69806
  Sterimol/B4: 7.09089  Sterimol/L: 13.2853 
 
 Surface and Volume Properties
  Accessible surface: 483.732  Positive charged surface: 348.816  Negative charged surface: 134.916  Volume: 227
  Hydrophobic surface: 241.624  Hydrophilic surface: 242.108
 
 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.