ACROSORGANICS-ZINC00090931

MMsINC code: MMs00003925

• Type: Ionized
• Formula: C₇H₄IO₂-
• SMILES: Ic1ccccc1C(=O)[O-]
• InChI: InChI=1/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=30.0583 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 247.011 g/mol
• logS: -2.60625
• SlogP: 0.6547
• Reactive groups: 0

Topological Properties

• Globularity: 0.0414418
• Sterimol/B1: 2.53322
• Sterimol/B2: 2.78286
• Sterimol/B3: 2.80326
• Sterimol/B4: 6.51896
• Sterimol/L: 9.30402

Surface and Volume Properties

• Accessible surface: 321.548
• Positive charged surface: 96.9165
• Negative charged surface: 224.632
• Volume: 147.5
• Hydrophobic surface: 241.978
• Hydrophilic surface: 79.57

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