PUBCHEM-ZINC04666689

MMsINC code: MMs03150256

• Type: Ionized
• Formula: C₈H₅FNO₄-
• SMILES: Fc1ccc([N+](=O)[O-])cc1CC(=O)[O-]
• InChI: InChI=1/C8H6FNO4/c9-7-2-1-6(10(13)14)3-5(7)4-8(11)12/h1-3H,4H2,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=43.8974 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 198.129 g/mol
• logS: -2.76141
• SlogP: 0.02627
• Reactive groups: 0

Topological Properties

• Globularity: 0.0811119
• Sterimol/B1: 2.97161
• Sterimol/B2: 3.2001
• Sterimol/B3: 3.51424
• Sterimol/B4: 5.32938
• Sterimol/L: 10.7069

Surface and Volume Properties

• Accessible surface: 350.638
• Positive charged surface: 123.369
• Negative charged surface: 227.269
• Volume: 155
• Hydrophobic surface: 182.349
• Hydrophilic surface: 168.289

Pharmacophoric Properties

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