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PUBCHEM-ZINC06613557

 MMsINC code: MMs03818620
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4623 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: 0.327562  Sterimol/B1: 2.39825  Sterimol/B2: 2.86358  Sterimol/B3: 3.24618
  Sterimol/B4: 4.86145  Sterimol/L: 8.25221 
 
 Surface and Volume Properties
  Accessible surface: 286.197  Positive charged surface: 250.647  Negative charged surface: 35.5502  Volume: 118.125
  Hydrophobic surface: 150.625  Hydrophilic surface: 135.572
 
 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:


MMs03818619
PUBCHEM-ZINC06613557