PUBCHEM-ZINC04800341

MMsINC code: MMs03173271

• Type: Ionized
• Formula: C₆H₇Br₂O₂-
• SMILES: BrC(C(Br)\C=C\C(=O)[O-])C
• InChI: InChI=1/C6H8Br2O2/c1-4(7)5(8)2-3-6(9)10/h2-5H,1H3,(H,9,10)/p-1/b3-2+/t4-,5+/m0/s1

Potential Energy
Epot(MMFF94)=15.9091 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 270.928 g/mol
• logS: -2.86692
• SlogP: 1.6792
• Reactive groups: 0

Topological Properties

• Globularity: 0.0998874
• Sterimol/B1: 3.47396
• Sterimol/B2: 3.52596
• Sterimol/B3: 3.90794
• Sterimol/B4: 4.37965
• Sterimol/L: 10.5311

Surface and Volume Properties

• Accessible surface: 365.476
• Positive charged surface: 115.057
• Negative charged surface: 250.418
• Volume: 172.5
• Hydrophobic surface: 90.8739
• Hydrophilic surface: 274.6021

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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