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BACHEM-ZINC01640311

 MMsINC code: MMs00482488
Type: Neutral
Formula: C14H25NO6
SMILES:   O(C(C)(C)C)C(=O)C(NC(OC(C)(C)C)=O)CCC(O)=O
InChI:   InChI=1/C14H25NO6/c1-13(2,3)20-11(18)9(7-8-10(16)17)15-12(19)21-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=44.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.355 g/mol  logS: -2.29089  SlogP: 2.0862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958162  Sterimol/B1: 2.36305  Sterimol/B2: 2.93121  Sterimol/B3: 3.97847
  Sterimol/B4: 10.8076  Sterimol/L: 14.2651 
 
 Surface and Volume Properties
  Accessible surface: 580.151  Positive charged surface: 392.454  Negative charged surface: 187.698  Volume: 296.25
  Hydrophobic surface: 329.901  Hydrophilic surface: 250.25
 
 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


MMs00482489
BACHEM-ZINC01640311