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CHEMDIV-ZINC00623669

 MMsINC code: MMs00855768
Type: Neutral
Formula: C15H15BrO5
SMILES:   Brc1cc2oc(C)c(c2cc1OC(=O)C(C)C)C(OC)=O
InChI:   InChI=1/C15H15BrO5/c1-7(2)14(17)21-12-5-9-11(6-10(12)16)20-8(3)13(9)15(18)19-4/h5-7H,1-4H3

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Potential Energy
Epot(MMFF94)=61.0843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.184 g/mol  logS: -5.37278  SlogP: 3.85172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470455  Sterimol/B1: 2.89082  Sterimol/B2: 3.83101  Sterimol/B3: 3.85697
  Sterimol/B4: 6.83709  Sterimol/L: 14.5818 
 
 Surface and Volume Properties
  Accessible surface: 550.546  Positive charged surface: 307.494  Negative charged surface: 237.197  Volume: 286
  Hydrophobic surface: 439.767  Hydrophilic surface: 110.779
 
 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.