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OAKWOOD-ZINC04202274

 MMsINC code: MMs02548072
Type: Neutral
Formula: C12H22N2O4
SMILES:   O(C(C)(C)C)C(=O)N1CC(NCC1)CC(OC)=O
InChI:   InChI=1/C12H22N2O4/c1-12(2,3)18-11(16)14-6-5-13-9(8-14)7-10(15)17-4/h9,13H,5-8H2,1-4H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=48.4904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.318 g/mol  logS: -0.92144  SlogP: 0.7584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0812339  Sterimol/B1: 2.17583  Sterimol/B2: 2.40919  Sterimol/B3: 4.98027
  Sterimol/B4: 5.95264  Sterimol/L: 16.4125 
 
 Surface and Volume Properties
  Accessible surface: 513.626  Positive charged surface: 410.119  Negative charged surface: 103.508  Volume: 253.25
  Hydrophobic surface: 387.162  Hydrophilic surface: 126.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02548073
OAKWOOD-ZINC04202274