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ALFAAESAR-ZINC01640076

 MMsINC code: MMs00021575
Type: Neutral
Formula: C14H25NO6
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)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=46.5713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.355 g/mol  logS: -2.29089  SlogP: 2.0862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0592346  Sterimol/B1: 2.68973  Sterimol/B2: 4.19382  Sterimol/B3: 4.81902
  Sterimol/B4: 6.09357  Sterimol/L: 16.1109 
 
 Surface and Volume Properties
  Accessible surface: 587.37  Positive charged surface: 398.32  Negative charged surface: 189.05  Volume: 298.125
  Hydrophobic surface: 339.012  Hydrophilic surface: 248.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00021576
ALFAAESAR-ZINC01640076