APOLLO-ZINC02243241

MMsINC code: MMs00051176

• Type: Ionized
• Formula: C₈H₃FNO₂-
• SMILES: Fc1ccc(cc1C#N)C(=O)[O-]
• InChI: InChI=1/C8H4FNO2/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-3H,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=23.5098 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: 1.98009e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09749
• Sterimol/B3: 3.12839
• Sterimol/B4: 5.11401
• Sterimol/L: 10.6488

Surface and Volume Properties

• Accessible surface: 318.209
• Positive charged surface: 116.352
• Negative charged surface: 201.857
• Volume: 135.375
• Hydrophobic surface: 152.115
• Hydrophilic surface: 166.094

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