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NCID-ZINC01581736

 MMsINC code: MMs02239002
Type: Ionized
Formula: C13H27N2O3+
SMILES:   O(C(C)(C)C)C(=O)C(NC(=O)C([NH3+])C)CC(C)C
InChI:   InChI=1/C13H26N2O3/c1-8(2)7-10(15-11(16)9(3)14)12(17)18-13(4,5)6/h8-10H,7,14H2,1-6H3,(H,15,16)/p+1/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=41.6159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.37 g/mol  logS: -2.70651  SlogP: 0.4894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120169  Sterimol/B1: 2.13762  Sterimol/B2: 2.72952  Sterimol/B3: 4.53006
  Sterimol/B4: 8.84778  Sterimol/L: 13.8717 
 
 Surface and Volume Properties
  Accessible surface: 538.762  Positive charged surface: 399.729  Negative charged surface: 139.033  Volume: 281.5
  Hydrophobic surface: 323.218  Hydrophilic surface: 215.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02239001
NCID-ZINC01581736