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PUBCHEM-ZINC01004354

 MMsINC code: MMs02754828
Type: Neutral
Formula: C18H14BrNO2
SMILES:   Brc1cc(cc2c1nc(cc2C(O)=O)-c1ccc(cc1)C)C
InChI:   InChI=1/C18H14BrNO2/c1-10-3-5-12(6-4-10)16-9-14(18(21)22)13-7-11(2)8-15(19)17(13)20-16/h3-9H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.219 g/mol  logS: -6.37623  SlogP: 4.97934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00568083  Sterimol/B1: 2.18616  Sterimol/B2: 2.51212  Sterimol/B3: 5.52563
  Sterimol/B4: 6.58326  Sterimol/L: 16.0271 
 
 Surface and Volume Properties
  Accessible surface: 551.8  Positive charged surface: 258.74  Negative charged surface: 282.44  Volume: 299.625
  Hydrophobic surface: 447.148  Hydrophilic surface: 104.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02754829
PUBCHEM-ZINC01004354