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CHEMBRIDGE-ZINC04228136

 MMsINC code: MMs00766477
Type: Ionized
Formula: C12H10BrO3-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.113 g/mol  logS: -5.51232  SlogP: 2.05004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802092  Sterimol/B1: 2.70953  Sterimol/B2: 3.52082  Sterimol/B3: 3.5657
  Sterimol/B4: 6.14548  Sterimol/L: 12.552 
 
 Surface and Volume Properties
  Accessible surface: 438.294  Positive charged surface: 194.276  Negative charged surface: 240.14  Volume: 223.5
  Hydrophobic surface: 327.8  Hydrophilic surface: 110.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00766476
CHEMBRIDGE-ZINC04228136