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ALFAAESAR-ZINC02168185

 MMsINC code: MMs00022692
Type: Neutral
Formula: C4H9NO2
SMILES:   O(C(=O)C(N)C)C
InChI:   InChI=1/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.121 g/mol  logS: -0.01728  SlogP: -0.4934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108493  Sterimol/B1: 2.31826  Sterimol/B2: 2.56203  Sterimol/B3: 3.28789
  Sterimol/B4: 4.40569  Sterimol/L: 9.04927 
 
 Surface and Volume Properties
  Accessible surface: 283.361  Positive charged surface: 219.75  Negative charged surface: 63.6105  Volume: 104.125
  Hydrophobic surface: 166.877  Hydrophilic surface: 116.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00022693
ALFAAESAR-ZINC02168185