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PUBCHEM-ZINC02549350

 MMsINC code: MMs02899463
Type: Neutral
Formula: C16H9BrClNO2
SMILES:   Brc1ccc(cc1)-c1nc2c(cccc2Cl)c(c1)C(O)=O
InChI:   InChI=1/C16H9BrClNO2/c17-10-6-4-9(5-7-10)14-8-12(16(20)21)11-2-1-3-13(18)15(11)19-14/h1-8H,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7611 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: 0.00010243  Sterimol/B1: 2.16562  Sterimol/B2: 2.16638  Sterimol/B3: 4.83428
  Sterimol/B4: 7.00574  Sterimol/L: 15.6848 
 
 Surface and Volume Properties
  Accessible surface: 521.265  Positive charged surface: 188.475  Negative charged surface: 321.719  Volume: 280
  Hydrophobic surface: 414.308  Hydrophilic surface: 106.957
 
 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


MMs02899464
PUBCHEM-ZINC02549350