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PUBCHEM-ZINC06613555

 MMsINC code: MMs03818616
Type: Ionized
Formula: C5H12NO2+
SMILES:   OC1CC[NH2+]CC1O
InChI:   InChI=1/C5H11NO2/c7-4-1-2-6-3-5(4)8/h4-8H,1-3H2/p+1/t4-,5+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.156 g/mol  logS: 0.72138  SlogP: -2.3247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31642  Sterimol/B1: 2.50769  Sterimol/B2: 2.59338  Sterimol/B3: 3.51918
  Sterimol/B4: 5.2852  Sterimol/L: 8.50508 
 
 Surface and Volume Properties
  Accessible surface: 286.031  Positive charged surface: 246.579  Negative charged surface: 39.4514  Volume: 118
  Hydrophobic surface: 149.271  Hydrophilic surface: 136.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03818615
PUBCHEM-ZINC06613555