AURORAFEINCHEMIE-ZINC02244270

MMsINC code: MMs00452172

• Type: Neutral
• Formula: C₆H₄FNO₂
• SMILES: Fc1cc(cnc1)C(O)=O
• InChI: InChI=1/C6H4FNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)

Potential Energy
Epot(MMFF94)=21.4467 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: 2.71769e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09831
• Sterimol/B3: 2.53194
• Sterimol/B4: 4.59251
• Sterimol/L: 9.74064

Surface and Volume Properties

• Accessible surface: 283.77
• Positive charged surface: 170.297
• Negative charged surface: 113.473
• Volume: 115.5
• Hydrophobic surface: 172.142
• Hydrophilic surface: 111.628

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