NCID-ZINC01676251

MMsINC code: MMs02311479

• Type: Neutral
• Formula: C₇H₆BrNO₂
• SMILES: Brc1cc(ccc1N)C(O)=O
• InChI: InChI=1/C7H6BrNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)

Potential Energy
Epot(MMFF94)=34.9065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 216.034 g/mol
• logS: -2.16555
• SlogP: 1.7295
• Reactive groups: 0

Topological Properties

• Globularity: 1.55006e-07
• Sterimol/B1: 2.16411
• Sterimol/B2: 2.16789
• Sterimol/B3: 2.44598
• Sterimol/B4: 6.32715
• Sterimol/L: 10.5735

Surface and Volume Properties

• Accessible surface: 339.707
• Positive charged surface: 151.411
• Negative charged surface: 188.297
• Volume: 157.5
• Hydrophobic surface: 194.142
• Hydrophilic surface: 145.565

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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