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ENAMINE-ZINC03530084

 MMsINC code: MMs01493249
Type: Neutral
Formula: C15H13BrO5S
SMILES:   Brc1sc(cc1)C(=O)COC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C15H13BrO5S/c1-19-11-4-3-9(7-12(11)20-2)15(18)21-8-10(17)13-5-6-14(16)22-13/h3-7H,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=83.8289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.234 g/mol  logS: -5.17494  SlogP: 3.5675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00670108  Sterimol/B1: 1.969  Sterimol/B2: 2.3797  Sterimol/B3: 2.37981
  Sterimol/B4: 7.59081  Sterimol/L: 18.7584 
 
 Surface and Volume Properties
  Accessible surface: 597.807  Positive charged surface: 319.044  Negative charged surface: 278.763  Volume: 301.875
  Hydrophobic surface: 505.732  Hydrophilic surface: 92.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.