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PUBCHEM-ZINC00479262

 MMsINC code: MMs02689082
Type: Neutral
Formula: C17H16BrNO2
SMILES:   Brc1ccc(cc1)C(=O)\C=C(/Nc1ccc(O)cc1C)\C
InChI:   InChI=1/C17H16BrNO2/c1-11-9-15(20)7-8-16(11)19-12(2)10-17(21)13-3-5-14(18)6-4-13/h3-10,19-20H,1-2H3/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.224 g/mol  logS: -4.74823  SlogP: 4.66172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802778  Sterimol/B1: 2.12291  Sterimol/B2: 3.25703  Sterimol/B3: 4.69662
  Sterimol/B4: 6.35666  Sterimol/L: 17.3791 
 
 Surface and Volume Properties
  Accessible surface: 556.512  Positive charged surface: 270.682  Negative charged surface: 285.829  Volume: 297.75
  Hydrophobic surface: 474.416  Hydrophilic surface: 82.096
 
 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


MMs02689083
PUBCHEM-ZINC00479262