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PUBCHEM-ZINC03581374

 MMsINC code: MMs03017034
Type: Ionized
Formula: C5H10NO+
SMILES:   O=CC1[NH2+]CCC1
InChI:   InChI=1/C5H9NO/c7-4-5-2-1-3-6-5/h4-6H,1-3H2/p+1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.141 g/mol  logS: 0.08198  SlogP: -1.0889  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.370027  Sterimol/B1: 2.51909  Sterimol/B2: 2.76559  Sterimol/B3: 3.63043
  Sterimol/B4: 3.92203  Sterimol/L: 7.79269 
 
 Surface and Volume Properties
  Accessible surface: 271.269  Positive charged surface: 221.579  Negative charged surface: 49.6905  Volume: 107.375
  Hydrophobic surface: 171.2  Hydrophilic surface: 100.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03017033
PUBCHEM-ZINC03581374