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ALFAAESAR-ZINC03880882

 MMsINC code: MMs00024410
Type: Ionized
Formula: C9H19N2O2+
SMILES:   O(C(C)(C)C)C(=O)NC1CC[NH2+]C1
InChI:   InChI=1/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7,10H,4-6H2,1-3H3,(H,11,12)/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=5.81778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.263 g/mol  logS: -0.91472  SlogP: -0.1532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13947  Sterimol/B1: 2.17865  Sterimol/B2: 2.97896  Sterimol/B3: 4.10195
  Sterimol/B4: 5.08425  Sterimol/L: 12.2348 
 
 Surface and Volume Properties
  Accessible surface: 422.934  Positive charged surface: 347.72  Negative charged surface: 75.2137  Volume: 199.25
  Hydrophobic surface: 273.296  Hydrophilic surface: 149.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00024409
ALFAAESAR-ZINC03880882