SPECS-ZINC04114513

MMsINC code: MMs03937284

• Type: Ionized
• Formula: C₈H₆IO₃-
• SMILES: [I+]([O-])c1ccc(cc1C(=O)[O-])C
• InChI: InChI=1/C8H7IO3/c1-5-2-3-7(9-12)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=27.7402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.037 g/mol
• logS: -2.93069
• SlogP: -4.10758
• Reactive groups: 0

Topological Properties

• Globularity: 0.0469805
• Sterimol/B1: 2.62758
• Sterimol/B2: 2.74594
• Sterimol/B3: 4.44895
• Sterimol/B4: 4.75479
• Sterimol/L: 10.7033

Surface and Volume Properties

• Accessible surface: 364.631
• Positive charged surface: 189.597
• Negative charged surface: 175.034
• Volume: 172
• Hydrophobic surface: 182.335
• Hydrophilic surface: 182.296

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