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BACHEM-ZINC02390940

 MMsINC code: MMs00483016
Type: Neutral
Formula: C13H23NO6
SMILES:   O(C(C)(C)C)C(=O)C(NC(OC(C)(C)C)=O)CC(O)=O
InChI:   InChI=1/C13H23NO6/c1-12(2,3)19-10(17)8(7-9(15)16)14-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H,14,18)(H,15,16)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=40.5537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.328 g/mol  logS: -2.08912  SlogP: 1.6961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859083  Sterimol/B1: 2.06039  Sterimol/B2: 3.21531  Sterimol/B3: 3.69753
  Sterimol/B4: 7.81541  Sterimol/L: 15.3603 
 
 Surface and Volume Properties
  Accessible surface: 540.763  Positive charged surface: 366.765  Negative charged surface: 173.998  Volume: 275.75
  Hydrophobic surface: 310.725  Hydrophilic surface: 230.038
 
 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


MMs00483017
BACHEM-ZINC02390940