SPECS-ZINC05046363

MMsINC code: MMs03943910

• Type: Neutral
• Formula: C₅H₈Br₂O₂
• SMILES: BrC(C(Br)C)(C(O)=O)C
• InChI: InChI=1/C5H8Br2O2/c1-3(6)5(2,7)4(8)9/h3H,1-2H3,(H,8,9)/t3-,5-/m0/s1

Potential Energy
Epot(MMFF94)=30.478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.925 g/mol
• logS: -2.42786
• SlogP: 2.8478
• Reactive groups: 1

Topological Properties

• Globularity: 0.265842
• Sterimol/B1: 3.31401
• Sterimol/B2: 3.66725
• Sterimol/B3: 4.23621
• Sterimol/B4: 4.35182
• Sterimol/L: 9.38016

Surface and Volume Properties

• Accessible surface: 325.699
• Positive charged surface: 120.367
• Negative charged surface: 205.332
• Volume: 159.625
• Hydrophobic surface: 80.1724
• Hydrophilic surface: 245.5266

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