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PUBCHEM-ZINC03756638

 MMsINC code: MMs03071289
Type: Ionized
Formula: C18H13BrNO2-
SMILES:   Brc1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccc(cc1)CC
InChI:   InChI=1/C18H14BrNO2/c1-2-11-6-8-12(9-7-11)16-10-14(18(21)22)13-4-3-5-15(19)17(13)20-16/h3-10H,2H2,1H3,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.211 g/mol  logS: -6.67798  SlogP: 3.59017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184322  Sterimol/B1: 2.07758  Sterimol/B2: 3.44378  Sterimol/B3: 5.60398
  Sterimol/B4: 5.94082  Sterimol/L: 16.4469 
 
 Surface and Volume Properties
  Accessible surface: 537.787  Positive charged surface: 232.497  Negative charged surface: 295.194  Volume: 300.125
  Hydrophobic surface: 419.504  Hydrophilic surface: 118.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03071288
PUBCHEM-ZINC03756638