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NCID-ZINC01605445

 MMsINC code: MMs02257648
Type: Ionized
Formula: C8H17N2O3+
SMILES:   O(C(=O)C(NC(=O)C[NH3+])C(C)C)C
InChI:   InChI=1/C8H16N2O3/c1-5(2)7(8(12)13-3)10-6(11)4-9/h5,7H,4,9H2,1-3H3,(H,10,11)/p+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=29.2319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.235 g/mol  logS: -0.569  SlogP: -1.4579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132569  Sterimol/B1: 2.55539  Sterimol/B2: 2.57241  Sterimol/B3: 4.33776
  Sterimol/B4: 6.3984  Sterimol/L: 12.6163 
 
 Surface and Volume Properties
  Accessible surface: 419.679  Positive charged surface: 338.298  Negative charged surface: 81.3817  Volume: 190.375
  Hydrophobic surface: 235.503  Hydrophilic surface: 184.176
 
 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:


MMs02257647
NCID-ZINC01605445