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PUBCHEM-ZINC05401874

 MMsINC code: MMs03258222
Type: Tautomer
Formula: C18H17NO4
SMILES:   o1nc(cc1C1C(CC(O)=C(C(=O)C)C1=O)c1ccccc1)C
InChI:   InChI=1/C18H17NO4/c1-10-8-15(23-19-10)17-13(12-6-4-3-5-7-12)9-14(21)16(11(2)20)18(17)22/h3-8,13,17,21H,9H2,1-2H3/t13-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.337 g/mol  logS: -3.00137  SlogP: 3.22432  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116193  Sterimol/B1: 2.35753  Sterimol/B2: 3.45118  Sterimol/B3: 4.02153
  Sterimol/B4: 8.30087  Sterimol/L: 13.4409 
 
 Surface and Volume Properties
  Accessible surface: 534.553  Positive charged surface: 318.121  Negative charged surface: 216.432  Volume: 293.25
  Hydrophobic surface: 411.956  Hydrophilic surface: 122.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03258219
PUBCHEM-ZINC05401874