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NCID-ZINC01736145

 MMsINC code: MMs02357799
Type: Neutral
Formula: C9H8BrNO4
SMILES:   BrCC(=O)Nc1cc(O)c(cc1)C(O)=O
InChI:   InChI=1/C9H8BrNO4/c10-4-8(13)11-5-1-2-6(9(14)15)7(12)3-5/h1-3,12H,4H2,(H,11,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.07 g/mol  logS: -2.28795  SlogP: 1.4238  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0190245  Sterimol/B1: 2.25782  Sterimol/B2: 2.82517  Sterimol/B3: 3.20755
  Sterimol/B4: 4.88741  Sterimol/L: 13.7692 
 
 Surface and Volume Properties
  Accessible surface: 420.765  Positive charged surface: 210.321  Negative charged surface: 210.444  Volume: 197.625
  Hydrophobic surface: 154.549  Hydrophilic surface: 266.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02357800
NCID-ZINC01736145