ENAMINE-ZINC04218180

MMsINC code: MMs01535071

• Type: Ionized
• Formula: C₅H₃BrNO₂-
• SMILES: Brc1cc([nH]c1)C(=O)[O-]
• InChI: InChI=1/C5H4BrNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=0.947544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.988 g/mol
• logS: -1.30126
• SlogP: 0.1407
• Reactive groups: 0

Topological Properties

• Globularity: 1.79573e-08
• Sterimol/B1: 2.16578
• Sterimol/B2: 2.16622
• Sterimol/B3: 2.5467
• Sterimol/B4: 4.41063
• Sterimol/L: 9.90044

Surface and Volume Properties

• Accessible surface: 301.705
• Positive charged surface: 90.1446
• Negative charged surface: 211.56
• Volume: 125.25
• Hydrophobic surface: 154.532
• Hydrophilic surface: 147.173

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