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ACROSORGANICS-ZINC03861019

 MMsINC code: MMs00015710
Type: Tautomer
Formula: C5H9NO2
SMILES:   O(C(=O)\C=C(/N)\C)C
InChI:   InChI=1/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: -0.2688  SlogP: 0.0219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348288  Sterimol/B1: 1.969  Sterimol/B2: 2.19223  Sterimol/B3: 2.52627
  Sterimol/B4: 4.74316  Sterimol/L: 10.4343 
 
 Surface and Volume Properties
  Accessible surface: 295.999  Positive charged surface: 217.697  Negative charged surface: 78.3021  Volume: 114.625
  Hydrophobic surface: 201.172  Hydrophilic surface: 94.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00015709
ACROSORGANICS-ZINC03861019