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NCID-ZINC01703724

 MMsINC code: MMs02332723
Type: Neutral
Formula: C7H4Br2O4
SMILES:   Brc1cc(Br)c(O)c(C(O)=O)c1O
InChI:   InChI=1/C7H4Br2O4/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,10-11H,(H,12,13)

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Potential Energy
Epot(MMFF94)=45.1426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.913 g/mol  logS: -2.81116  SlogP: 2.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761726  Sterimol/B1: 2.68663  Sterimol/B2: 3.0517  Sterimol/B3: 4.99768
  Sterimol/B4: 4.99838  Sterimol/L: 9.80954 
 
 Surface and Volume Properties
  Accessible surface: 388.803  Positive charged surface: 124.019  Negative charged surface: 264.783  Volume: 184.125
  Hydrophobic surface: 226.91  Hydrophilic surface: 161.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02332724
NCID-ZINC01703724