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NCID-ZINC04582823

 MMsINC code: MMs02391953
Type: Ionized
Formula: C8H20NO2+
SMILES:   OC(C([NH2+]C(C(O)C)C)C)C
InChI:   InChI=1/C8H19NO2/c1-5(7(3)10)9-6(2)8(4)11/h5-11H,1-4H3/p+1/t5-,6+,7+,8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.253 g/mol  logS: -0.23685  SlogP: -0.9116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181018  Sterimol/B1: 2.24732  Sterimol/B2: 2.32401  Sterimol/B3: 4.1945
  Sterimol/B4: 6.14925  Sterimol/L: 10.9323 
 
 Surface and Volume Properties
  Accessible surface: 384.421  Positive charged surface: 281.454  Negative charged surface: 102.967  Volume: 183.125
  Hydrophobic surface: 215.546  Hydrophilic surface: 168.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02391952
NCID-ZINC04582823