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BACHEM-ZINC04521263

 MMsINC code: MMs00484697
Type: Ionized
Formula: C13H24NO5-
SMILES:   O(C(C)(C)C)C(=O)NC(C(O)CC(=O)[O-])CC(C)C
InChI:   InChI=1/C13H25NO5/c1-8(2)6-9(10(15)7-11(16)17)14-12(18)19-13(3,4)5/h8-10,15H,6-7H2,1-5H3,(H,14,18)(H,16,17)/p-1/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=-5.21028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.337 g/mol  logS: -2.31665  SlogP: 0.4267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126352  Sterimol/B1: 2.18865  Sterimol/B2: 3.50196  Sterimol/B3: 5.01261
  Sterimol/B4: 8.13983  Sterimol/L: 13.3926 
 
 Surface and Volume Properties
  Accessible surface: 540.108  Positive charged surface: 354.042  Negative charged surface: 186.065  Volume: 274.875
  Hydrophobic surface: 310.549  Hydrophilic surface: 229.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00484696
BACHEM-ZINC04521263