PUBCHEM-ZINC05420534

MMsINC code: MMs03263875

• Type: Ionized
• Formula: C₇H₅BrNO₂-
• 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)/p-1

Potential Energy
Epot(MMFF94)=26.7187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 215.026 g/mol
• logS: -2.426
• SlogP: 0.3948
• Reactive groups: 0

Topological Properties

• Globularity: 1.73285e-08
• Sterimol/B1: 2.16567
• Sterimol/B2: 2.16633
• Sterimol/B3: 3.13807
• Sterimol/B4: 5.04919
• Sterimol/L: 10.7709

Surface and Volume Properties

• Accessible surface: 334.163
• Positive charged surface: 121.238
• Negative charged surface: 212.925
• Volume: 151.375
• Hydrophobic surface: 204.876
• Hydrophilic surface: 129.287

Pharmacophoric Properties

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