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PUBCHEM-ZINC01940272

 MMsINC code: MMs02833232
Type: Tautomer
Formula: C18H16BrNO3
SMILES:   Brc1cc(ccc1OC)\C=C/C(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C18H16BrNO3/c1-12(21)14-4-3-5-15(11-14)20-18(22)9-7-13-6-8-17(23-2)16(19)10-13/h3-11H,1-2H3,(H,20,22)/b9-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.234 g/mol  logS: -5.31373  SlogP: 4.3122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585207  Sterimol/B1: 3.7479  Sterimol/B2: 4.06904  Sterimol/B3: 4.1794
  Sterimol/B4: 6.96315  Sterimol/L: 16.2798 
 
 Surface and Volume Properties
  Accessible surface: 583.695  Positive charged surface: 324.084  Negative charged surface: 259.611  Volume: 316.5
  Hydrophobic surface: 512.345  Hydrophilic surface: 71.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02833231
PUBCHEM-ZINC01940272