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MDPI-ZINC03843052

 MMsINC code: MMs02176557
Type: Neutral
Formula: C8H11BrO5
SMILES:   BrCC(O)C1OC(=O)C(OC)=C1OC
InChI:   InChI=1/C8H11BrO5/c1-12-6-5(4(10)3-9)14-8(11)7(6)13-2/h4-5,10H,3H2,1-2H3/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=53.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.075 g/mol  logS: -1.71718  SlogP: 0.172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146068  Sterimol/B1: 2.21066  Sterimol/B2: 2.62038  Sterimol/B3: 3.86576
  Sterimol/B4: 7.14375  Sterimol/L: 12.3678 
 
 Surface and Volume Properties
  Accessible surface: 407.791  Positive charged surface: 241.37  Negative charged surface: 166.421  Volume: 196.875
  Hydrophobic surface: 207.324  Hydrophilic surface: 200.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.