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CHEMBRIDGE-ZINC00449285

 MMsINC code: MMs00618154
Type: Tautomer
Formula: C12H15NO3
SMILES:   O(CC)c1ccc(N/C(/O)=C\C(=O)C)cc1
InChI:   InChI=1/C12H15NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-8,13,15H,3H2,1-2H3/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.1335  SlogP: 2.4856  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0744954  Sterimol/B1: 3.05018  Sterimol/B2: 3.3162  Sterimol/B3: 4.48457
  Sterimol/B4: 4.7353  Sterimol/L: 15.1609 
 
 Surface and Volume Properties
  Accessible surface: 468.569  Positive charged surface: 302.628  Negative charged surface: 165.941  Volume: 218.875
  Hydrophobic surface: 356.013  Hydrophilic surface: 112.556
 
 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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Parent related molecule:


MMs00618153
CHEMBRIDGE-ZINC00449285