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PUBCHEM-ZINC05650425

 MMsINC code: MMs03336686
Type: Ionized
Formula: C5H14NO2+
SMILES:   OC(C[NH2+]CC)CO
InChI:   InChI=1/C5H13NO2/c1-2-6-3-5(8)4-7/h5-8H,2-4H2,1H3/p+1/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.172 g/mol  logS: 0.74478  SlogP: -2.0771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785663  Sterimol/B1: 2.74372  Sterimol/B2: 2.76951  Sterimol/B3: 2.98848
  Sterimol/B4: 3.48816  Sterimol/L: 11.6741 
 
 Surface and Volume Properties
  Accessible surface: 329.161  Positive charged surface: 274.934  Negative charged surface: 54.2273  Volume: 129.5
  Hydrophobic surface: 190.34  Hydrophilic surface: 138.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03336685
PUBCHEM-ZINC05650425