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PUBCHEM-ZINC06021986

 MMsINC code: MMs03497171
Type: Neutral
Formula: C3H5NO2
SMILES:   O1CC(N)C1=O
InChI:   InChI=1/C3H5NO2/c4-2-1-6-3(2)5/h2H,1,4H2/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.078 g/mol  logS: 0.16109  SlogP: -1.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347021  Sterimol/B1: 2.41222  Sterimol/B2: 2.4994  Sterimol/B3: 3.23033
  Sterimol/B4: 4.40507  Sterimol/L: 6.8337 
 
 Surface and Volume Properties
  Accessible surface: 232.018  Positive charged surface: 98.2354  Negative charged surface: 72.9901  Volume: 76
  Hydrophobic surface: 60.7928  Hydrophilic surface: 171.2252
 
 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: no related molecules available.