PUBCHEM-ZINC03074800

MMsINC code: MMs02989843

• 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)=15.6389 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: 0.155922
• Sterimol/B1: 2.57731
• Sterimol/B2: 3.29984
• Sterimol/B3: 4.30042
• Sterimol/B4: 4.5129
• Sterimol/L: 10.5834

Surface and Volume Properties

• Accessible surface: 354.684
• Positive charged surface: 82.2696
• Negative charged surface: 272.414
• Volume: 169.75
• Hydrophobic surface: 46.4081
• Hydrophilic surface: 308.2759

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