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CHEMBRIDGE-ZINC00464582

 MMsINC code: MMs00624248
Type: Tautomer
Formula: C16H14BrNO2
SMILES:   Brc1ccc(cc1)C(=O)\C=C/Nc1ccc(O)cc1C
InChI:   InChI=1/C16H14BrNO2/c1-11-10-14(19)6-7-15(11)18-9-8-16(20)12-2-4-13(17)5-3-12/h2-10,18-19H,1H3/b9-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.197 g/mol  logS: -4.44207  SlogP: 4.27162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00747556  Sterimol/B1: 2.26469  Sterimol/B2: 2.54136  Sterimol/B3: 2.7119
  Sterimol/B4: 6.19948  Sterimol/L: 18.3174 
 
 Surface and Volume Properties
  Accessible surface: 531.802  Positive charged surface: 240.97  Negative charged surface: 290.832  Volume: 280.125
  Hydrophobic surface: 456.286  Hydrophilic surface: 75.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00624247
CHEMBRIDGE-ZINC00464582