PUBCHEM-ZINC03074799

MMsINC code: MMs02989841

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=26.6242 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: 0.176522
• Sterimol/B1: 2.61313
• Sterimol/B2: 3.10382
• Sterimol/B3: 4.26216
• Sterimol/B4: 4.38882
• Sterimol/L: 10.5913

Surface and Volume Properties

• Accessible surface: 349.526
• Positive charged surface: 97.5606
• Negative charged surface: 251.965
• Volume: 170
• Hydrophobic surface: 56.2153
• Hydrophilic surface: 293.3107

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