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ACROSORGANICS-ZINC00165989

 MMsINC code: MMs00006374
Type: Tautomer
Formula: C6H11NO2
SMILES:   O(C(=O)\C=C(/NC)\C)C
InChI:   InChI=1/C6H11NO2/c1-5(7-2)4-6(8)9-3/h4,7H,1-3H3/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.34438  SlogP: 0.2826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337575  Sterimol/B1: 1.969  Sterimol/B2: 2.26427  Sterimol/B3: 2.56204
  Sterimol/B4: 4.74313  Sterimol/L: 11.8694 
 
 Surface and Volume Properties
  Accessible surface: 324.707  Positive charged surface: 259.538  Negative charged surface: 65.169  Volume: 134.375
  Hydrophobic surface: 268.052  Hydrophilic surface: 56.655
 
 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:


MMs00006373
ACROSORGANICS-ZINC00165989