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PUBCHEM-ZINC01007355

 MMsINC code: MMs02755572
Type: Neutral
Formula: C16H10BrNO3
SMILES:   Brc1cc\2c(NC(=O)/C/2=C\c2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C16H10BrNO3/c17-11-5-6-14-12(8-11)13(15(19)18-14)7-9-1-3-10(4-2-9)16(20)21/h1-8H,(H,18,19)(H,20,21)/b13-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.164 g/mol  logS: -5.05247  SlogP: 3.64  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236035  Sterimol/B1: 2.10547  Sterimol/B2: 2.97656  Sterimol/B3: 3.55307
  Sterimol/B4: 5.80208  Sterimol/L: 16.2174 
 
 Surface and Volume Properties
  Accessible surface: 515.853  Positive charged surface: 236.955  Negative charged surface: 278.898  Volume: 272.875
  Hydrophobic surface: 359.213  Hydrophilic surface: 156.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02755573
PUBCHEM-ZINC01007355