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CHEMDIV-ZINC00162547

 MMsINC code: MMs00835040
Type: Neutral
Formula: C9H8BrNO3
SMILES:   Brc1ccc(cc1)C(=O)NCC(O)=O
InChI:   InChI=1/C9H8BrNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.071 g/mol  logS: -2.61724  SlogP: 1.2635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00762414  Sterimol/B1: 2.37412  Sterimol/B2: 2.37598  Sterimol/B3: 2.61311
  Sterimol/B4: 5.2972  Sterimol/L: 14.5044 
 
 Surface and Volume Properties
  Accessible surface: 409.969  Positive charged surface: 179.936  Negative charged surface: 230.033  Volume: 194.25
  Hydrophobic surface: 263.331  Hydrophilic surface: 146.638
 
 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


MMs00835041
CHEMDIV-ZINC00162547