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CHEMBRIDGE-ZINC04904533

 MMsINC code: MMs00810165
Type: Neutral
Formula: C9H8BrNO4
SMILES:   Brc1cc(C(=O)NCC(O)=O)c(O)cc1
InChI:   InChI=1/C9H8BrNO4/c10-5-1-2-7(12)6(3-5)9(15)11-4-8(13)14/h1-3,12H,4H2,(H,11,15)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.07 g/mol  logS: -2.25529  SlogP: 0.9691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106976  Sterimol/B1: 2.32555  Sterimol/B2: 2.42224  Sterimol/B3: 4.86478
  Sterimol/B4: 5.05993  Sterimol/L: 13.0613 
 
 Surface and Volume Properties
  Accessible surface: 425.399  Positive charged surface: 198.845  Negative charged surface: 226.555  Volume: 199.125
  Hydrophobic surface: 237.083  Hydrophilic surface: 188.316
 
 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


MMs00810166
CHEMBRIDGE-ZINC04904533