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AURORAFEINCHEMIE-ZINC02203678

 MMsINC code: MMs00452054
Type: Ionized
Formula: C16H27N2O5-
SMILES:   O(C(C)(C)C)C(=O)N1CCC(CC1)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C16H28N2O5/c1-10(2)12(14(20)21)17-13(19)11-6-8-18(9-7-11)15(22)23-16(3,4)5/h10-12H,6-9H2,1-5H3,(H,17,19)(H,20,21)/p-1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=26.2903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.401 g/mol  logS: -2.18404  SlogP: 0.5242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719161  Sterimol/B1: 2.74193  Sterimol/B2: 3.32429  Sterimol/B3: 4.37127
  Sterimol/B4: 6.39433  Sterimol/L: 17.0885 
 
 Surface and Volume Properties
  Accessible surface: 594.397  Positive charged surface: 412.043  Negative charged surface: 182.354  Volume: 326.75
  Hydrophobic surface: 385.971  Hydrophilic surface: 208.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00452053
AURORAFEINCHEMIE-ZINC02203678