ALFAAESAR-ZINC02563302

MMsINC code: MMs00023794

• Type: Neutral
• Formula: C₇H₉IN+
• SMILES: Ic1ccc(cc1)C[NH3+]
• InChI: InChI=1/C7H8IN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2/p+1

Potential Energy
Epot(MMFF94)=16.8699 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 234.06 g/mol
• logS: -2.01693
• SlogP: 1.2995
• Reactive groups: 0

Topological Properties

• Globularity: 0.0892871
• Sterimol/B1: 2.41312
• Sterimol/B2: 2.441
• Sterimol/B3: 3.10926
• Sterimol/B4: 4.85849
• Sterimol/L: 11.7172

Surface and Volume Properties

• Accessible surface: 347.682
• Positive charged surface: 187.088
• Negative charged surface: 160.594
• Volume: 155.375
• Hydrophobic surface: 266.917
• Hydrophilic surface: 80.765

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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