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BACHEM-ZINC01576250

 MMsINC code: MMs00482332
Type: Ionized
Formula: C11H20NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/p-1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=18.4456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.284 g/mol  logS: -2.32382  SlogP: 0.6757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125051  Sterimol/B1: 2.32258  Sterimol/B2: 3.37087  Sterimol/B3: 3.79414
  Sterimol/B4: 6.69864  Sterimol/L: 13.3782 
 
 Surface and Volume Properties
  Accessible surface: 473.826  Positive charged surface: 310.485  Negative charged surface: 163.341  Volume: 235.5
  Hydrophobic surface: 283.094  Hydrophilic surface: 190.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00482331
BACHEM-ZINC01576250