ALFAAESAR-ZINC01682742

MMsINC code: MMs00021805

• Type: Ionized
• Formula: C₆H₃FNO₂-
• SMILES: Fc1ncccc1C(=O)[O-]
• InChI: InChI=1/C6H4FNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=14.718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.093 g/mol
• logS: -0.96283
• SlogP: -0.4158
• Reactive groups: 0

Topological Properties

• Globularity: 0.00507666
• Sterimol/B1: 2.10731
• Sterimol/B2: 2.16775
• Sterimol/B3: 2.77345
• Sterimol/B4: 4.64387
• Sterimol/L: 9.29668

Surface and Volume Properties

• Accessible surface: 277.805
• Positive charged surface: 125.62
• Negative charged surface: 152.184
• Volume: 112.5
• Hydrophobic surface: 156.596
• Hydrophilic surface: 121.209

Pharmacophoric Properties

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