MDPI-ZINC03847498

MMsINC code: MMs02181018

• Type: Ionized
• Formula: C₇H₆NO₃-
• SMILES: O=C([O-])c1c[n+]([O-])ccc1C
• InChI: InChI=1/C7H7NO3/c1-5-2-3-8(11)4-6(5)7(9)10/h2-4H,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=21.4223 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.129 g/mol
• logS: -1.1638
• SlogP: -1.00808
• Reactive groups: 0

Topological Properties

• Globularity: 0.0357688
• Sterimol/B1: 2.27201
• Sterimol/B2: 2.45521
• Sterimol/B3: 3.0109
• Sterimol/B4: 5.90218
• Sterimol/L: 9.3752

Surface and Volume Properties

• Accessible surface: 309.852
• Positive charged surface: 122.903
• Negative charged surface: 186.949
• Volume: 134.625
• Hydrophobic surface: 188.842
• Hydrophilic surface: 121.01

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