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PUBCHEM-ZINC04695717

 MMsINC code: MMs03158474
Type: Neutral
Formula: C20H14BrNO3
SMILES:   Brc1cc(C(O)=O)c(NC(=O)c2ccc(cc2)-c2ccccc2)cc1
InChI:   InChI=1/C20H14BrNO3/c21-16-10-11-18(17(12-16)20(24)25)22-19(23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,22,23)(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.24 g/mol  logS: -6.84104  SlogP: 5.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101775  Sterimol/B1: 2.49064  Sterimol/B2: 2.6264  Sterimol/B3: 4.70168
  Sterimol/B4: 4.86679  Sterimol/L: 19.9183 
 
 Surface and Volume Properties
  Accessible surface: 599.672  Positive charged surface: 252.912  Negative charged surface: 335.689  Volume: 329.75
  Hydrophobic surface: 486.511  Hydrophilic surface: 113.161
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03158475
PUBCHEM-ZINC04695717