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MDPI-ZINC03843045

 MMsINC code: MMs02176551
Type: Neutral
Formula: C10H13BrO6
SMILES:   BrCC(OC(=O)C)C1OC(=O)C(OC)=C1OC
InChI:   InChI=1/C10H13BrO6/c1-5(12)16-6(4-11)7-8(14-2)9(15-3)10(13)17-7/h6-7H,4H2,1-3H3/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=58.5091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.112 g/mol  logS: -2.33525  SlogP: 0.7428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.325262  Sterimol/B1: 2.08602  Sterimol/B2: 3.90908  Sterimol/B3: 5.66463
  Sterimol/B4: 6.95512  Sterimol/L: 11.5955 
 
 Surface and Volume Properties
  Accessible surface: 458.785  Positive charged surface: 283.132  Negative charged surface: 175.653  Volume: 233.25
  Hydrophobic surface: 283.297  Hydrophilic surface: 175.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.