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PUBCHEM-ZINC04202897

 MMsINC code: MMs03099163
Type: Ionized
Formula: C5H12NO2+
SMILES:   O1CC([NH2+]CC1)CO
InChI:   InChI=1/C5H11NO2/c7-3-5-4-8-2-1-6-5/h5-7H,1-4H2/p+1/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.156 g/mol  logS: 0.57797  SlogP: -2.0591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156188  Sterimol/B1: 2.32888  Sterimol/B2: 2.77908  Sterimol/B3: 2.89633
  Sterimol/B4: 4.91446  Sterimol/L: 9.56628 
 
 Surface and Volume Properties
  Accessible surface: 292.33  Positive charged surface: 262.127  Negative charged surface: 30.2024  Volume: 121
  Hydrophobic surface: 192.426  Hydrophilic surface: 99.904
 
 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:


MMs03099162
PUBCHEM-ZINC04202897