ACROSORGANICS-ZINC00331827

MMsINC code: MMs00006718

• Type: Ionized
• Formula: C₆H₃BrNO₂-
• SMILES: Brc1nc(ccc1)C(=O)[O-]
• InChI: InChI=1/C6H4BrNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=43.2215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.999 g/mol
• logS: -1.91116
• SlogP: 0.2076
• Reactive groups: 0

Topological Properties

• Globularity: 1.814e-08
• Sterimol/B1: 2.16584
• Sterimol/B2: 2.16616
• Sterimol/B3: 2.50149
• Sterimol/B4: 6.00509
• Sterimol/L: 9.60885

Surface and Volume Properties

• Accessible surface: 319.684
• Positive charged surface: 92.8639
• Negative charged surface: 226.82
• Volume: 138
• Hydrophobic surface: 212.399
• Hydrophilic surface: 107.285

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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