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OAKWOOD-ZINC02559486

 MMsINC code: MMs02546153
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-/m0/s1

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Potential Energy
Epot(MMFF94)=42.8614 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: 0.0780311  Sterimol/B1: 2.35117  Sterimol/B2: 2.72895  Sterimol/B3: 4.74054
  Sterimol/B4: 5.68962  Sterimol/L: 16.4134 
 
 Surface and Volume Properties
  Accessible surface: 515.022  Positive charged surface: 409.602  Negative charged surface: 105.421  Volume: 252.375
  Hydrophobic surface: 390.941  Hydrophilic surface: 124.081
 
 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


MMs02546154
OAKWOOD-ZINC02559486