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ALFAAESAR-ZINC01640076

 MMsINC code: MMs00021576
Type: Ionized
Formula: C14H24NO6-
SMILES:   O(C(C)(C)C)C(=O)CCC(NC(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C14H25NO6/c1-13(2,3)20-10(16)8-7-9(11(17)18)15-12(19)21-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,17,18)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=24.7289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.347 g/mol  logS: -2.55134  SlogP: 0.7515  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0847623  Sterimol/B1: 3.1951  Sterimol/B2: 4.03534  Sterimol/B3: 4.89418
  Sterimol/B4: 6.6521  Sterimol/L: 15.11 
 
 Surface and Volume Properties
  Accessible surface: 589.971  Positive charged surface: 389.244  Negative charged surface: 200.728  Volume: 298.375
  Hydrophobic surface: 349.834  Hydrophilic surface: 240.137
 
 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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Parent related molecule:


MMs00021575
ALFAAESAR-ZINC01640076