ACROSORGANICS-ZINC00152502

MMsINC code: MMs00004627

• Type: Ionized
• Formula: C₇H₅BrNO₂-
• SMILES: Brc1cc(C(=O)[O-])c(N)cc1
• InChI: InChI=1/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=26.4573 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: 1.58386e-08
• Sterimol/B1: 2.16569
• Sterimol/B2: 2.16631
• Sterimol/B3: 3.18741
• Sterimol/B4: 5.48339
• Sterimol/L: 10.4738

Surface and Volume Properties

• Accessible surface: 335.132
• Positive charged surface: 119.825
• Negative charged surface: 215.307
• Volume: 153.375
• Hydrophobic surface: 205.568
• Hydrophilic surface: 129.564

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