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BACHEM-ZINC02244291

 MMsINC code: MMs00482796
Type: Ionized
Formula: C14H29N2O4+
SMILES:   O(C(C)(C)C)C(=O)C(NC(OC(C)(C)C)=O)CCC[NH3+]
InChI:   InChI=1/C14H28N2O4/c1-13(2,3)19-11(17)10(8-7-9-15)16-12(18)20-14(4,5)6/h10H,7-9,15H2,1-6H3,(H,16,18)/p+1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=17.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.396 g/mol  logS: -2.28187  SlogP: 1.2435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919345  Sterimol/B1: 2.38882  Sterimol/B2: 3.63039  Sterimol/B3: 3.69949
  Sterimol/B4: 9.58412  Sterimol/L: 14.8646 
 
 Surface and Volume Properties
  Accessible surface: 592.739  Positive charged surface: 462.228  Negative charged surface: 130.51  Volume: 306
  Hydrophobic surface: 366.706  Hydrophilic surface: 226.033
 
 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:


MMs00482795
BACHEM-ZINC02244291