MAYBRIDGE-ZINC00164008

MMsINC code: MMs02144684

• Type: Ionized
• Formula: C₆H₇Br₂O₂-
• SMILES: BrC1CC(CC1Br)C(=O)[O-]
• InChI: InChI=1/C6H8Br2O2/c7-4-1-3(6(9)10)2-5(4)8/h3-5H,1-2H2,(H,9,10)/p-1/t4-,5-/m1/s1

Potential Energy
Epot(MMFF94)=20.3783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 270.928 g/mol
• logS: -2.34275
• SlogP: 1.5131
• Reactive groups: 0

Topological Properties

• Globularity: 0.260881
• Sterimol/B1: 2.62385
• Sterimol/B2: 3.50058
• Sterimol/B3: 3.57567
• Sterimol/B4: 5.0266
• Sterimol/L: 9.27341

Surface and Volume Properties

• Accessible surface: 348.755
• Positive charged surface: 109.606
• Negative charged surface: 239.149
• Volume: 165.125
• Hydrophobic surface: 98.7525
• Hydrophilic surface: 250.0025

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