APOLLO-ZINC00164007

MMsINC code: MMs00047421

• 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/t3-,4+,5-

Potential Energy
Epot(MMFF94)=24.1695 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: 0.324695
• Sterimol/B1: 2.39267
• Sterimol/B2: 2.92788
• Sterimol/B3: 4.41834
• Sterimol/B4: 4.68579
• Sterimol/L: 9.73795

Surface and Volume Properties

• Accessible surface: 343.309
• Positive charged surface: 121.042
• Negative charged surface: 222.268
• Volume: 165.75
• Hydrophobic surface: 114.197
• Hydrophilic surface: 229.112

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