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NCID-ZINC04808222

 MMsINC code: MMs02409199
Type: Neutral
Formula: C6H10Br2O2
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)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=14.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.952 g/mol  logS: -2.81764  SlogP: 3.2379  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0922511  Sterimol/B1: 2.82953  Sterimol/B2: 3.15456  Sterimol/B3: 4.31824
  Sterimol/B4: 4.33856  Sterimol/L: 11.7495 
 
 Surface and Volume Properties
  Accessible surface: 376.954  Positive charged surface: 153.451  Negative charged surface: 223.504  Volume: 179.375
  Hydrophobic surface: 123.428  Hydrophilic surface: 253.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02409200
NCID-ZINC04808222