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NCID-ZINC01707298

 MMsINC code: MMs02335542
Type: Neutral
Formula: C8H12Br2O4
SMILES:   BrC(CCCCC(Br)C(O)=O)C(O)=O
InChI:   InChI=1/C8H12Br2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4H2,(H,11,12)(H,13,14)/t5-,6+

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Potential Energy
Epot(MMFF94)=19.3774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.988 g/mol  logS: -2.57636  SlogP: 3.0828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556396  Sterimol/B1: 3.05295  Sterimol/B2: 3.37089  Sterimol/B3: 3.92599
  Sterimol/B4: 4.81591  Sterimol/L: 14.9465 
 
 Surface and Volume Properties
  Accessible surface: 457.861  Positive charged surface: 192.321  Negative charged surface: 265.54  Volume: 222.5
  Hydrophobic surface: 121.539  Hydrophilic surface: 336.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02335543
NCID-ZINC01707298