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BACHEM-ZINC02560670

 MMsINC code: MMs00483813
Type: Ionized
Formula: C8H17N2O3+
SMILES:   O(C(C)(C)C)C(=O)CC([NH3+])C(=O)N
InChI:   InChI=1/C8H16N2O3/c1-8(2,3)13-6(11)4-5(9)7(10)12/h5H,4,9H2,1-3H3,(H2,10,12)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=9.92181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.235 g/mol  logS: -0.80779  SlogP: -1.186  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113363  Sterimol/B1: 2.53312  Sterimol/B2: 2.67594  Sterimol/B3: 4.51309
  Sterimol/B4: 4.73535  Sterimol/L: 12.1052 
 
 Surface and Volume Properties
  Accessible surface: 411.431  Positive charged surface: 308.003  Negative charged surface: 103.427  Volume: 190.625
  Hydrophobic surface: 192.333  Hydrophilic surface: 219.098
 
 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:


MMs00483812
BACHEM-ZINC02560670