CHEMSTAR-ZINC04014502

MMsINC code: MMs01086532

• Type: Neutral
• Formula: C₇H₄I₂O₂
• SMILES: Ic1cc(cc(I)c1)C(O)=O
• InChI: InChI=1/C7H4I2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)

Potential Energy
Epot(MMFF94)=17.7854 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.915 g/mol
• logS: -3.33732
• SlogP: 2.594
• Reactive groups: 0

Topological Properties

• Globularity: 2.9173e-07
• Sterimol/B1: 2.35853
• Sterimol/B2: 2.3591
• Sterimol/B3: 3.77181
• Sterimol/B4: 6.89666
• Sterimol/L: 10.47

Surface and Volume Properties

• Accessible surface: 384.217
• Positive charged surface: 98.0242
• Negative charged surface: 286.193
• Volume: 179.625
• Hydrophobic surface: 287.315
• Hydrophilic surface: 96.902

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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