PUBCHEM-ZINC05420534

MMsINC code: MMs03263874

• Type: Neutral
• Formula: C₇H₆BrNO₂
• SMILES: Brc1cc(N)c(cc1)C(O)=O
• InChI: InChI=1/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)

Potential Energy
Epot(MMFF94)=35.9183 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: 0.000679339
• Sterimol/B1: 2.14478
• Sterimol/B2: 2.18722
• Sterimol/B3: 2.42428
• Sterimol/B4: 5.77896
• Sterimol/L: 11.2625

Surface and Volume Properties

• Accessible surface: 341.339
• Positive charged surface: 153.149
• Negative charged surface: 188.19
• Volume: 154.5
• Hydrophobic surface: 204.171
• Hydrophilic surface: 137.168

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