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PUBCHEM-ZINC03756631

 MMsINC code: MMs03071278
Type: Neutral
Formula: C17H12BrNO2
SMILES:   Brc1c2nc(cc(c2ccc1)C(O)=O)-c1cc(ccc1)C
InChI:   InChI=1/C17H12BrNO2/c1-10-4-2-5-11(8-10)15-9-13(17(20)21)12-6-3-7-14(18)16(12)19-15/h2-9H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.192 g/mol  logS: -5.90231  SlogP: 4.67092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00471553  Sterimol/B1: 2.04555  Sterimol/B2: 2.4949  Sterimol/B3: 4.4316
  Sterimol/B4: 7.42242  Sterimol/L: 14.0957 
 
 Surface and Volume Properties
  Accessible surface: 516.175  Positive charged surface: 231.682  Negative charged surface: 274.322  Volume: 281.125
  Hydrophobic surface: 411.857  Hydrophilic surface: 104.318
 
 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


MMs03071279
PUBCHEM-ZINC03756631