ACROSORGANICS-ZINC00391102

MMsINC code: MMs00007253

• Type: Neutral
• Formula: C₇H₇IO
• SMILES: Ic1ccccc1CO
• InChI: InChI=1/C7H7IO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2

Potential Energy
Epot(MMFF94)=26.0608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 234.036 g/mol
• logS: -2.14742
• SlogP: 2.0499
• Reactive groups: 0

Topological Properties

• Globularity: 0.0243034
• Sterimol/B1: 2.37308
• Sterimol/B2: 2.37601
• Sterimol/B3: 2.47901
• Sterimol/B4: 6.8299
• Sterimol/L: 9.70646

Surface and Volume Properties

• Accessible surface: 328.436
• Positive charged surface: 149.441
• Negative charged surface: 178.995
• Volume: 149.625
• Hydrophobic surface: 273.621
• Hydrophilic surface: 54.815

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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