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CHEMBRIDGE-ZINC00293254

 MMsINC code: MMs00602596
Type: Tautomer
Formula: C14H19NO4
SMILES:   O(C)c1cc(ccc1OC)CCN/C(/O)=C\C(=O)C
InChI:   InChI=1/C14H19NO4/c1-10(16)8-14(17)15-7-6-11-4-5-12(18-2)13(9-11)19-3/h4-5,8-9,15,17H,6-7H2,1-3H3/b14-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -1.86218  SlogP: 1.82427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.057391  Sterimol/B1: 2.55429  Sterimol/B2: 3.97235  Sterimol/B3: 4.83797
  Sterimol/B4: 5.51831  Sterimol/L: 17.0768 
 
 Surface and Volume Properties
  Accessible surface: 531.748  Positive charged surface: 387.154  Negative charged surface: 144.593  Volume: 262.125
  Hydrophobic surface: 436.365  Hydrophilic surface: 95.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00602595
CHEMBRIDGE-ZINC00293254