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ENAMINE-ZINC04218804

 MMsINC code: MMs01535839
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+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2818 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: 0.253533  Sterimol/B1: 2.32249  Sterimol/B2: 2.92394  Sterimol/B3: 3.78917
  Sterimol/B4: 4.03214  Sterimol/L: 8.57495 
 
 Surface and Volume Properties
  Accessible surface: 284.684  Positive charged surface: 191.021  Negative charged surface: 93.6631  Volume: 112
  Hydrophobic surface: 134.487  Hydrophilic surface: 150.197
 
 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.