PUBCHEM-ZINC04666689

MMsINC code: MMs03150255

• Type: Neutral
• Formula: C₈H₆FNO₄
• 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)

Potential Energy
Epot(MMFF94)=39.3235 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.137 g/mol
• logS: -2.50096
• SlogP: 1.36097
• Reactive groups: 0

Topological Properties

• Globularity: 0.0854442
• Sterimol/B1: 3.09601
• Sterimol/B2: 3.16522
• Sterimol/B3: 3.48117
• Sterimol/B4: 5.34697
• Sterimol/L: 11.634

Surface and Volume Properties

• Accessible surface: 358.997
• Positive charged surface: 156.984
• Negative charged surface: 202.013
• Volume: 158
• Hydrophobic surface: 182.66
• Hydrophilic surface: 176.337

Pharmacophoric Properties

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