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CHEMBRIDGE-ZINC04228135

 MMsINC code: MMs00766474
Type: Neutral
Formula: C11H9BrO3
SMILES:   Brc1oc2c(ccc(c2)C)c1CC(O)=O
InChI:   InChI=1/C11H9BrO3/c1-6-2-3-7-8(5-10(13)14)11(12)15-9(7)4-6/h2-4H,5H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.094 g/mol  logS: -4.73665  SlogP: 3.13079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597575  Sterimol/B1: 3.07369  Sterimol/B2: 3.14443  Sterimol/B3: 3.3791
  Sterimol/B4: 5.63933  Sterimol/L: 12.3147 
 
 Surface and Volume Properties
  Accessible surface: 423.969  Positive charged surface: 196.829  Negative charged surface: 223.785  Volume: 206.875
  Hydrophobic surface: 325.079  Hydrophilic surface: 98.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00766475
CHEMBRIDGE-ZINC04228135