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ACROSORGANICS-ZINC00388698

 MMsINC code: MMs00007112
Type: Neutral
Formula: C5H9NO2
SMILES:   O1CCN(CC1)C=O
InChI:   InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: 0.15512  SlogP: -0.525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257596  Sterimol/B1: 2.36928  Sterimol/B2: 2.5689  Sterimol/B3: 3.24727
  Sterimol/B4: 4.98306  Sterimol/L: 8.18005 
 
 Surface and Volume Properties
  Accessible surface: 276.944  Positive charged surface: 233.065  Negative charged surface: 43.8794  Volume: 112.875
  Hydrophobic surface: 203.631  Hydrophilic surface: 73.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.