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NCID-ZINC01861415

 MMsINC code: MMs02373818
Type: Neutral
Formula: C16H11BrN2O3
SMILES:   Brc1cc2c3CC(=O)Nc4cc(O)c(O)cc4-c3[nH]c2cc1
InChI:   InChI=1/C16H11BrN2O3/c17-7-1-2-11-8(3-7)9-5-15(22)18-12-6-14(21)13(20)4-10(12)16(9)19-11/h1-4,6,19-21H,5H2,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.179 g/mol  logS: -4.82241  SlogP: 3.50317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378357  Sterimol/B1: 2.5581  Sterimol/B2: 3.1063  Sterimol/B3: 3.40015
  Sterimol/B4: 6.73233  Sterimol/L: 15.8263 
 
 Surface and Volume Properties
  Accessible surface: 518.199  Positive charged surface: 249.906  Negative charged surface: 262.482  Volume: 275.875
  Hydrophobic surface: 332.768  Hydrophilic surface: 185.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.