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ENAMINE-ZINC04218805

 MMsINC code: MMs01535840
Type: Neutral
Formula: C5H9NO2
SMILES:   O1C(=O)C(N)CC1C
InChI:   InChI=1/C5H9NO2/c1-3-2-4(6)5(7)8-3/h3-4H,2,6H2,1H3/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: -0.36789  SlogP: -0.3509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187292  Sterimol/B1: 2.97295  Sterimol/B2: 3.06195  Sterimol/B3: 3.3811
  Sterimol/B4: 3.82693  Sterimol/L: 8.89041 
 
 Surface and Volume Properties
  Accessible surface: 282.094  Positive charged surface: 190.943  Negative charged surface: 91.1515  Volume: 112.125
  Hydrophobic surface: 133.739  Hydrophilic surface: 148.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.