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CHEMBRIDGE-ZINC04834248

 MMsINC code: MMs00796215
Type: Neutral
Formula: C15H15BrO5
SMILES:   Brc1cc2oc(C(C)(C)C)c(c2cc1OC(=O)C)C(O)=O
InChI:   InChI=1/C15H15BrO5/c1-7(17)20-11-5-8-10(6-9(11)16)21-13(15(2,3)4)12(8)14(18)19/h5-6H,1-4H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=64.2316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.184 g/mol  logS: -5.16222  SlogP: 4.1163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661736  Sterimol/B1: 3.42662  Sterimol/B2: 3.7941  Sterimol/B3: 4.17133
  Sterimol/B4: 5.957  Sterimol/L: 14.7578 
 
 Surface and Volume Properties
  Accessible surface: 535.19  Positive charged surface: 266.772  Negative charged surface: 262.883  Volume: 285.5
  Hydrophobic surface: 368.923  Hydrophilic surface: 166.267
 
 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


MMs00796216
CHEMBRIDGE-ZINC04834248