APOLLO-ZINC00105377

MMsINC code: MMs00042758

• Type: Ionized
• Formula: C₅H₂IO₃-
• SMILES: Ic1oc(cc1)C(=O)[O-]
• InChI: InChI=1/C5H3IO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=18.2515 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.972 g/mol
• logS: -2.66908
• SlogP: 0.2477
• Reactive groups: 0

Topological Properties

• Globularity: 1.97307e-08
• Sterimol/B1: 2.35774
• Sterimol/B2: 2.35826
• Sterimol/B3: 2.44259
• Sterimol/B4: 5.01822
• Sterimol/L: 10.3184

Surface and Volume Properties

• Accessible surface: 306.858
• Positive charged surface: 69.8602
• Negative charged surface: 236.997
• Volume: 124.875
• Hydrophobic surface: 201.874
• Hydrophilic surface: 104.984

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