NCID-ZINC01621866

MMsINC code: MMs02269701

• Type: Ionized
• Formula: C₅H₄Br₂O₄-2
• SMILES: BrC(C(Br)C(=O)[O-])(C(=O)[O-])C
• InChI: InChI=1/C5H6Br2O4/c1-5(7,4(10)11)2(6)3(8)9/h2H,1H3,(H,8,9)(H,10,11)/p-2/t2-,5-/m1/s1

Potential Energy
Epot(MMFF94)=51.4742 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.891 g/mol
• logS: -2.61739
• SlogP: -0.7569
• Reactive groups: 1

Topological Properties

• Globularity: 0.297756
• Sterimol/B1: 2.91703
• Sterimol/B2: 3.81338
• Sterimol/B3: 4.64445
• Sterimol/B4: 4.72517
• Sterimol/L: 9.07618

Surface and Volume Properties

• Accessible surface: 334.493
• Positive charged surface: 73.944
• Negative charged surface: 260.549
• Volume: 164
• Hydrophobic surface: 51.3943
• Hydrophilic surface: 283.0987

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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