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PUBCHEM-ZINC03756646

 MMsINC code: MMs03071296
Type: Neutral
Formula: C16H9BrClNO2
SMILES:   Brc1c2nc(cc(c2ccc1)C(O)=O)-c1ccc(Cl)cc1
InChI:   InChI=1/C16H9BrClNO2/c17-13-3-1-2-11-12(16(20)21)8-14(19-15(11)13)9-4-6-10(18)7-5-9/h1-8H,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.61 g/mol  logS: -6.16268  SlogP: 5.0159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000102456  Sterimol/B1: 2.15063  Sterimol/B2: 2.18137  Sterimol/B3: 5.09357
  Sterimol/B4: 7.00522  Sterimol/L: 15.4083 
 
 Surface and Volume Properties
  Accessible surface: 518.931  Positive charged surface: 188.251  Negative charged surface: 319.609  Volume: 279.875
  Hydrophobic surface: 412.975  Hydrophilic surface: 105.956
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03071297
PUBCHEM-ZINC03756646