APOLLO-ZINC00164962

MMsINC code: MMs00047588

• Type: Ionized
• Formula: C₇H₄IO₃-
• SMILES: Ic1oc(cc1)\C=C\C(=O)[O-]
• InChI: InChI=1/C7H5IO3/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/p-1/b4-2+

Potential Energy
Epot(MMFF94)=1.67792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 263.01 g/mol
• logS: -3.1749
• SlogP: 0.6473
• Reactive groups: 0

Topological Properties

• Globularity: 8.54263e-09
• Sterimol/B1: 2.35757
• Sterimol/B2: 2.35843
• Sterimol/B3: 2.55983
• Sterimol/B4: 6.01082
• Sterimol/L: 11.9215

Surface and Volume Properties

• Accessible surface: 366.877
• Positive charged surface: 111.064
• Negative charged surface: 255.813
• Volume: 156
• Hydrophobic surface: 248.032
• Hydrophilic surface: 118.845

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