ALFAAESAR-ZINC03866429

MMsINC code: MMs00024348

• Type: Neutral
• Formula: C₆H₄BrNO₂
• SMILES: Brc1nccc(c1)C(O)=O
• InChI: InChI=1/C6H4BrNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)

Potential Energy
Epot(MMFF94)=13.2479 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 202.007 g/mol
• logS: -1.49779
• SlogP: 1.5423
• Reactive groups: 0

Topological Properties

• Globularity: 2.62848e-07
• Sterimol/B1: 2.16496
• Sterimol/B2: 2.16704
• Sterimol/B3: 2.46679
• Sterimol/B4: 6.28595
• Sterimol/L: 9.55195

Surface and Volume Properties

• Accessible surface: 317.828
• Positive charged surface: 136.103
• Negative charged surface: 181.725
• Volume: 140.25
• Hydrophobic surface: 205.952
• Hydrophilic surface: 111.876

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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