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PUBCHEM-ZINC06762347

 MMsINC code: MMs03855717
Type: Ionized
Formula: C16H33N2O3+
SMILES:   O(C(C)(C)C)C(=O)C(NC(=O)C([NH3+])CC(C)C)CC(C)C
InChI:   InChI=1/C16H32N2O3/c1-10(2)8-12(17)14(19)18-13(9-11(3)4)15(20)21-16(5,6)7/h10-13H,8-9,17H2,1-7H3,(H,18,19)/p+1/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=46.8991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.451 g/mol  logS: -3.93872  SlogP: 1.5156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142723  Sterimol/B1: 2.34738  Sterimol/B2: 4.47135  Sterimol/B3: 6.19252
  Sterimol/B4: 6.48345  Sterimol/L: 15.7901 
 
 Surface and Volume Properties
  Accessible surface: 616.968  Positive charged surface: 462.352  Negative charged surface: 154.616  Volume: 335.5
  Hydrophobic surface: 395.908  Hydrophilic surface: 221.06
 
 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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MMs03855716
PUBCHEM-ZINC06762347