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PUBCHEM-ZINC03756645

 MMsINC code: MMs03071294
Type: Neutral
Formula: C16H9BrClNO2
SMILES:   Brc1c2nc(cc(c2ccc1)C(O)=O)-c1cc(Cl)ccc1
InChI:   InChI=1/C16H9BrClNO2/c17-13-6-2-5-11-12(16(20)21)8-14(19-15(11)13)9-3-1-4-10(18)7-9/h1-8H,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5718 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: 0.000105555  Sterimol/B1: 2.15233  Sterimol/B2: 2.17967  Sterimol/B3: 4.55749
  Sterimol/B4: 7.55058  Sterimol/L: 14.2066 
 
 Surface and Volume Properties
  Accessible surface: 515.087  Positive charged surface: 186.704  Negative charged surface: 317.312  Volume: 279.375
  Hydrophobic surface: 408.573  Hydrophilic surface: 106.514
 
 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


MMs03071295
PUBCHEM-ZINC03756645