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PUBCHEM-ZINC04651887

 MMsINC code: MMs03146746
Type: Neutral
Formula: C18H14BrNO2
SMILES:   Brc1cc(ccc1)-c1nc2c(cc(cc2C)C)c(c1)C(O)=O
InChI:   InChI=1/C18H14BrNO2/c1-10-6-11(2)17-14(7-10)15(18(21)22)9-16(20-17)12-4-3-5-13(19)8-12/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)=78.2176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.219 g/mol  logS: -6.06278  SlogP: 4.97934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00752617  Sterimol/B1: 2.50067  Sterimol/B2: 2.51234  Sterimol/B3: 5.26685
  Sterimol/B4: 6.43594  Sterimol/L: 15.5346 
 
 Surface and Volume Properties
  Accessible surface: 552.242  Positive charged surface: 251.656  Negative charged surface: 289.403  Volume: 302
  Hydrophobic surface: 446.909  Hydrophilic surface: 105.333
 
 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


MMs03146747
PUBCHEM-ZINC04651887