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PUBCHEM-ZINC01940272

 MMsINC code: MMs02833231
Type: Neutral
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)=91.3209 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: 0.011578  Sterimol/B1: 2.5238  Sterimol/B2: 2.93917  Sterimol/B3: 3.04745
  Sterimol/B4: 6.97145  Sterimol/L: 19.3118 
 
 Surface and Volume Properties
  Accessible surface: 606.051  Positive charged surface: 311.651  Negative charged surface: 294.4  Volume: 319.5
  Hydrophobic surface: 517.543  Hydrophilic surface: 88.508
 
 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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Ions/Tautomers related molecules


MMs02833232
PUBCHEM-ZINC01940272