ALFAAESAR-ZINC01595320

MMsINC code: MMs00021435

• Type: Neutral
• Formula: C₆H₄FNO₂
• SMILES: Fc1cnccc1C(O)=O
• InChI: InChI=1/C6H4FNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)

Potential Energy
Epot(MMFF94)=19.3526 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.101 g/mol
• logS: -0.39112
• SlogP: 0.9189
• Reactive groups: 0

Topological Properties

• Globularity: 2.52252e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09902
• Sterimol/B3: 2.67099
• Sterimol/B4: 5.14209
• Sterimol/L: 9.1368

Surface and Volume Properties

• Accessible surface: 281.295
• Positive charged surface: 178.205
• Negative charged surface: 103.09
• Volume: 117
• Hydrophobic surface: 172.696
• Hydrophilic surface: 108.599

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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