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CHEMBRIDGE-ZINC04228136

 MMsINC code: MMs00766476
Type: Neutral
Formula: C12H11BrO3
SMILES:   Brc1oc2c(cc(cc2)CC)c1CC(O)=O
InChI:   InChI=1/C12H11BrO3/c1-2-7-3-4-10-8(5-7)9(6-11(14)15)12(13)16-10/h3-5H,2,6H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.121 g/mol  logS: -5.25187  SlogP: 3.38474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084986  Sterimol/B1: 2.68968  Sterimol/B2: 2.75147  Sterimol/B3: 3.56404
  Sterimol/B4: 6.42479  Sterimol/L: 11.9688 
 
 Surface and Volume Properties
  Accessible surface: 447.942  Positive charged surface: 222.907  Negative charged surface: 221.607  Volume: 224.25
  Hydrophobic surface: 325.744  Hydrophilic surface: 122.198
 
 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


MMs00766477
CHEMBRIDGE-ZINC04228136