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ACROSORGANICS-ZINC04658552

 MMsINC code: MMs00018420
Type: Neutral
Formula: C2H5NO2
SMILES:   OC(=O)CN
InChI:   InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 75.067 g/mol  logS: 0.72226  SlogP: -0.9703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770222  Sterimol/B1: 2.25162  Sterimol/B2: 2.26019  Sterimol/B3: 2.46815
  Sterimol/B4: 3.68947  Sterimol/L: 7.88974 
 
 Surface and Volume Properties
  Accessible surface: 221.008  Positive charged surface: 156.46  Negative charged surface: 64.5478  Volume: 68
  Hydrophobic surface: 52.9752  Hydrophilic surface: 168.0328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.