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BACHEM-ZINC02554984

 MMsINC code: MMs00483576
Type: Ionized
Formula: C13H22NO6-
SMILES:   O(C(C)(C)C)C(=O)CC(NC(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C13H23NO6/c1-12(2,3)19-9(15)7-8(10(16)17)14-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H,14,18)(H,16,17)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=20.3751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.32 g/mol  logS: -2.34957  SlogP: 0.3614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153295  Sterimol/B1: 3.57234  Sterimol/B2: 3.6294  Sterimol/B3: 3.64493
  Sterimol/B4: 8.08949  Sterimol/L: 12.5864 
 
 Surface and Volume Properties
  Accessible surface: 513.442  Positive charged surface: 321.779  Negative charged surface: 191.663  Volume: 280.625
  Hydrophobic surface: 286.092  Hydrophilic surface: 227.35
 
 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:


MMs00483575
BACHEM-ZINC02554984