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ALFAAESAR-ZINC02572601

 MMsINC code: MMs00023968
Type: Neutral
Formula: C10H9BrO4
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.082 g/mol  logS: -2.82954  SlogP: 1.9365  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0183357  Sterimol/B1: 2.53444  Sterimol/B2: 2.82121  Sterimol/B3: 3.61855
  Sterimol/B4: 5.4586  Sterimol/L: 13.9739 
 
 Surface and Volume Properties
  Accessible surface: 434.969  Positive charged surface: 214.043  Negative charged surface: 220.926  Volume: 206.375
  Hydrophobic surface: 218.317  Hydrophilic surface: 216.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00023969
ALFAAESAR-ZINC02572601