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BACHEM-ZINC02555029

 MMsINC code: MMs00483616
Type: Ionized
Formula: C12H25N2O4+
SMILES:   O(C(C)(C)C)C(=O)NC(CCCC[NH3+])C(OC)=O
InChI:   InChI=1/C12H24N2O4/c1-12(2,3)18-11(16)14-9(10(15)17-4)7-5-6-8-13/h9H,5-8,13H2,1-4H3,(H,14,16)/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=7.89574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.342 g/mol  logS: -1.50201  SlogP: 0.4649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901009  Sterimol/B1: 2.32687  Sterimol/B2: 4.87461  Sterimol/B3: 5.47593
  Sterimol/B4: 7.41218  Sterimol/L: 13.557 
 
 Surface and Volume Properties
  Accessible surface: 557.102  Positive charged surface: 455.732  Negative charged surface: 101.371  Volume: 271.75
  Hydrophobic surface: 356.3  Hydrophilic surface: 200.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00483615
BACHEM-ZINC02555029