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CHEMBRIDGE-ZINC00464582

 MMsINC code: MMs00624247
Type: Neutral
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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Potential Energy
Epot(MMFF94)=84.1671 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: 0.0037468  Sterimol/B1: 2.00765  Sterimol/B2: 2.26144  Sterimol/B3: 2.50602
  Sterimol/B4: 6.74015  Sterimol/L: 18.3671 
 
 Surface and Volume Properties
  Accessible surface: 542.784  Positive charged surface: 239.9  Negative charged surface: 302.883  Volume: 280.875
  Hydrophobic surface: 449.475  Hydrophilic surface: 93.309
 
 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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Ions/Tautomers related molecules


MMs00624248
CHEMBRIDGE-ZINC00464582