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PUBCHEM-ZINC05179017

 MMsINC code: MMs03221191
Type: Neutral
Formula: C3H5NO2
SMILES:   O=C(CN=O)C
InChI:   InChI=1/C3H5NO2/c1-3(5)2-4-6/h2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.078 g/mol  logS: -0.35667  SlogP: 0.3418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116617  Sterimol/B1: 2.43036  Sterimol/B2: 2.53408  Sterimol/B3: 2.54378
  Sterimol/B4: 3.50771  Sterimol/L: 8.64016 
 
 Surface and Volume Properties
  Accessible surface: 243.787  Positive charged surface: 118.502  Negative charged surface: 125.285  Volume: 80.25
  Hydrophobic surface: 188.556  Hydrophilic surface: 55.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.