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PUBCHEM-ZINC04203030

 MMsINC code: MMs03099322
Type: Ionized
Formula: C8H14NO2+
SMILES:   O(C(=O)C1C2C1C[NH2+]C2)CC
InChI:   InChI=1/C8H13NO2/c1-2-11-8(10)7-5-3-9-4-6(5)7/h5-7,9H,2-4H2,1H3/p+1/t5-,6+,7+

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Potential Energy
Epot(MMFF94)=18.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.205 g/mol  logS: -0.27529  SlogP: -1.0113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106214  Sterimol/B1: 2.34159  Sterimol/B2: 3.42872  Sterimol/B3: 3.43043
  Sterimol/B4: 4.44277  Sterimol/L: 12.3899 
 
 Surface and Volume Properties
  Accessible surface: 374.829  Positive charged surface: 307.87  Negative charged surface: 66.9594  Volume: 161.25
  Hydrophobic surface: 249.481  Hydrophilic surface: 125.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03099321
PUBCHEM-ZINC04203030