PUBCHEM-ZINC05427620

MMsINC code: MMs03267406

• Type: Ionized
• Formula: C₇H₃INO₄-
• SMILES: Ic1cc([N+](=O)[O-])ccc1C(=O)[O-]
• InChI: InChI=1/C7H4INO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=43.2563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.008 g/mol
• logS: -3.39648
• SlogP: 0.5629
• Reactive groups: 0

Topological Properties

• Globularity: 0.0266647
• Sterimol/B1: 2.47617
• Sterimol/B2: 2.81229
• Sterimol/B3: 2.81917
• Sterimol/B4: 6.59147
• Sterimol/L: 10.5925

Surface and Volume Properties

• Accessible surface: 357.475
• Positive charged surface: 75.5912
• Negative charged surface: 281.884
• Volume: 164
• Hydrophobic surface: 197.091
• Hydrophilic surface: 160.384

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