ALFAAESAR-ZINC02243315

MMsINC code: MMs00022888

• Type: Ionized
• Formula: C₈H₃FNO₂-
• SMILES: Fc1cc(ccc1C(=O)[O-])C#N
• InChI: InChI=1/C8H4FNO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3H,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=24.1257 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.115 g/mol
• logS: -2.26064
• SlogP: 0.060884
• Reactive groups: 0

Topological Properties

• Globularity: 0.00388462
• Sterimol/B1: 2.13939
• Sterimol/B2: 2.17811
• Sterimol/B3: 2.43526
• Sterimol/B4: 5.08542
• Sterimol/L: 11.2969

Surface and Volume Properties

• Accessible surface: 318.537
• Positive charged surface: 120.888
• Negative charged surface: 197.649
• Volume: 138
• Hydrophobic surface: 153.272
• Hydrophilic surface: 165.265

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