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PUBCHEM-ZINC05116005

 MMsINC code: MMs03203804
Type: Neutral
Formula: C7H17N2O2+
SMILES:   OC(=O)CC(N)C[N+](C)(C)C
InChI:   InChI=1/C7H16N2O2/c1-9(2,3)5-6(8)4-7(10)11/h6H,4-5,8H2,1-3H3/p+1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=54.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: 1.07283  SlogP: -0.5054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180737  Sterimol/B1: 2.08159  Sterimol/B2: 2.66445  Sterimol/B3: 3.87774
  Sterimol/B4: 4.64065  Sterimol/L: 11.7704 
 
 Surface and Volume Properties
  Accessible surface: 353.851  Positive charged surface: 302.894  Negative charged surface: 50.9563  Volume: 166.25
  Hydrophobic surface: 179.623  Hydrophilic surface: 174.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.