NCID-ZINC01566365

MMsINC code: MMs02227683

• Type: Neutral
• Formula: C₇H₆BrNO₂
• SMILES: Brc1cc(N)ccc1C(O)=O
• InChI: InChI=1/C7H6BrNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)

Potential Energy
Epot(MMFF94)=39.7897 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: 1.61544e-07
• Sterimol/B1: 2.16436
• Sterimol/B2: 2.16764
• Sterimol/B3: 2.44763
• Sterimol/B4: 6.34516
• Sterimol/L: 10.5772

Surface and Volume Properties

• Accessible surface: 336.272
• Positive charged surface: 163.412
• Negative charged surface: 172.861
• Volume: 154
• Hydrophobic surface: 192.796
• Hydrophilic surface: 143.476

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