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NCID-ZINC04808222

 MMsINC code: MMs02409200
Type: Ionized
Formula: C6H9Br2O2-
SMILES:   BrC(C(Br)C(=O)[O-])CCC
InChI:   InChI=1/C6H10Br2O2/c1-2-3-4(7)5(8)6(9)10/h4-5H,2-3H2,1H3,(H,9,10)/p-1/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=17.6966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.944 g/mol  logS: -3.07809  SlogP: 1.9032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108835  Sterimol/B1: 3.17537  Sterimol/B2: 3.29272  Sterimol/B3: 4.00657
  Sterimol/B4: 4.37457  Sterimol/L: 11.5267 
 
 Surface and Volume Properties
  Accessible surface: 373.855  Positive charged surface: 132.362  Negative charged surface: 241.493  Volume: 177.25
  Hydrophobic surface: 129.899  Hydrophilic surface: 243.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02409199
NCID-ZINC04808222