ACROSORGANICS-ZINC00164706

MMsINC code: MMs00006254

• Type: Ionized
• Formula: C₇H₄BrO₂-
• SMILES: Brc1ccccc1C(=O)[O-]
• InChI: InChI=1/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=28.0154 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.011 g/mol
• logS: -2.70512
• SlogP: 0.8126
• Reactive groups: 0

Topological Properties

• Globularity: 0.0341688
• Sterimol/B1: 2.49718
• Sterimol/B2: 2.67524
• Sterimol/B3: 2.71454
• Sterimol/B4: 6.19282
• Sterimol/L: 9.32023

Surface and Volume Properties

• Accessible surface: 319.859
• Positive charged surface: 96.9744
• Negative charged surface: 222.885
• Volume: 143.625
• Hydrophobic surface: 238.712
• Hydrophilic surface: 81.147

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