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ALFAAESAR-ZINC02572601

 MMsINC code: MMs00023969
Type: Ionized
Formula: C10H8BrO4-
SMILES:   BrCCOC(=O)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C10H9BrO4/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4H,5-6H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.074 g/mol  logS: -3.08999  SlogP: 0.6018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0223823  Sterimol/B1: 2.53012  Sterimol/B2: 2.98549  Sterimol/B3: 3.72659
  Sterimol/B4: 4.94338  Sterimol/L: 13.8712 
 
 Surface and Volume Properties
  Accessible surface: 429.655  Positive charged surface: 182.007  Negative charged surface: 247.648  Volume: 204.25
  Hydrophobic surface: 216.338  Hydrophilic surface: 213.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00023968
ALFAAESAR-ZINC02572601