SIAL-ZINC02173202

MMsINC code: MMs03914183

• Type: Ionized
• Formula: C₅Br₃O₃-
• SMILES: Brc1c(Br)c(Br)oc1C(=O)[O-]
• InChI: InChI=1/C5HBr3O3/c6-1-2(7)4(8)11-3(1)5(9)10/h(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=19.9081 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.764 g/mol
• logS: -4.94873
• SlogP: 1.9306
• Reactive groups: 0

Topological Properties

• Globularity: 0.000831859
• Sterimol/B1: 2.20332
• Sterimol/B2: 2.20674
• Sterimol/B3: 3.96599
• Sterimol/B4: 5.10809
• Sterimol/L: 9.75548

Surface and Volume Properties

• Accessible surface: 358.728
• Positive charged surface: 37.6308
• Negative charged surface: 321.097
• Volume: 172.75
• Hydrophobic surface: 263.619
• Hydrophilic surface: 95.109

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1