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BACHEM-ZINC02560743

 MMsINC code: MMs00483867
Type: Ionized
Formula: C9H19N2O3+
SMILES:   O(C(C)(C)C)C(=O)CCC([NH3+])C(=O)N
InChI:   InChI=1/C9H18N2O3/c1-9(2,3)14-7(12)5-4-6(10)8(11)13/h6H,4-5,10H2,1-3H3,(H2,11,13)/p+1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=22.6612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: -1.00956  SlogP: -0.7959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.081103  Sterimol/B1: 2.26449  Sterimol/B2: 2.828  Sterimol/B3: 4.08055
  Sterimol/B4: 5.14368  Sterimol/L: 13.5873 
 
 Surface and Volume Properties
  Accessible surface: 445.462  Positive charged surface: 333.626  Negative charged surface: 111.836  Volume: 209.375
  Hydrophobic surface: 212.52  Hydrophilic surface: 232.942
 
 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:


MMs00483866
BACHEM-ZINC02560743