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CHEMBRIDGE-ZINC04258039

 MMsINC code: MMs00766718
Type: Neutral
Formula: C12H9BrO4
SMILES:   Brc1oc(cc1)C(Oc1ccc(OC)cc1)=O
InChI:   InChI=1/C12H9BrO4/c1-15-8-2-4-9(5-3-8)16-12(14)10-6-7-11(13)17-10/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.104 g/mol  logS: -4.70254  SlogP: 3.2699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440146  Sterimol/B1: 3.01488  Sterimol/B2: 3.35574  Sterimol/B3: 4.21549
  Sterimol/B4: 4.21919  Sterimol/L: 16.4088 
 
 Surface and Volume Properties
  Accessible surface: 479.142  Positive charged surface: 230.381  Negative charged surface: 248.761  Volume: 229.5
  Hydrophobic surface: 421.168  Hydrophilic surface: 57.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.