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ALFAAESAR-ZINC02168185

 MMsINC code: MMs00022693
Type: Ionized
Formula: C4H10NO2+
SMILES:   O(C(=O)C([NH3+])C)C
InChI:   InChI=1/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/p+1/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.129 g/mol  logS: 0.00711  SlogP: -1.2102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109068  Sterimol/B1: 2.25855  Sterimol/B2: 2.57951  Sterimol/B3: 3.16646
  Sterimol/B4: 4.61767  Sterimol/L: 9.15153 
 
 Surface and Volume Properties
  Accessible surface: 285.875  Positive charged surface: 237.588  Negative charged surface: 48.287  Volume: 108.125
  Hydrophobic surface: 163.569  Hydrophilic surface: 122.306
 
 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:


MMs00022692
ALFAAESAR-ZINC02168185