PUBCHEM-ZINC03074798

MMsINC code: MMs02989839

• Type: Neutral
• Formula: C₄H₅Br₃O₂
• SMILES: BrC(C(Br)CBr)C(O)=O
• InChI: InChI=1/C4H5Br3O2/c5-1-2(6)3(7)4(8)9/h2-3H,1H2,(H,8,9)/t2-,3+/m1/s1

Potential Energy
Epot(MMFF94)=30.6108 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.794 g/mol
• logS: -2.86697
• SlogP: 2.8327
• Reactive groups: 1

Topological Properties

• Globularity: 0.170469
• Sterimol/B1: 2.62017
• Sterimol/B2: 3.23941
• Sterimol/B3: 4.13402
• Sterimol/B4: 4.37915
• Sterimol/L: 10.6035

Surface and Volume Properties

• Accessible surface: 348.076
• Positive charged surface: 96.9771
• Negative charged surface: 251.099
• Volume: 169.875
• Hydrophobic surface: 54.1157
• Hydrophilic surface: 293.9603

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