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CHEMBRIDGE-ZINC04819165

 MMsINC code: MMs00791165
Type: Neutral
Formula: C17H16BrNO2
SMILES:   Brc1ccc(cc1)C(=O)\C=C(\Nc1ccc(OC)cc1)/C
InChI:   InChI=1/C17H16BrNO2/c1-12(19-15-7-9-16(21-2)10-8-15)11-17(20)13-3-5-14(18)6-4-13/h3-11,19H,1-2H3/b12-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.224 g/mol  logS: -5.00009  SlogP: 4.6563  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.091113  Sterimol/B1: 2.03474  Sterimol/B2: 3.10941  Sterimol/B3: 4.87324
  Sterimol/B4: 6.89126  Sterimol/L: 18.3443 
 
 Surface and Volume Properties
  Accessible surface: 564.522  Positive charged surface: 296.411  Negative charged surface: 268.111  Volume: 300.75
  Hydrophobic surface: 519.012  Hydrophilic surface: 45.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00791166
CHEMBRIDGE-ZINC04819165