ACROSORGANICS-ZINC00157619

MMsINC code: MMs00005755

• Type: Neutral
• Formula: C₆H₆FN
• SMILES: Fc1cc(N)ccc1
• InChI: InChI=1/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2

Potential Energy
Epot(MMFF94)=20.5215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.119 g/mol
• logS: -1.40074
• SlogP: 1.4079
• Reactive groups: 0

Topological Properties

• Globularity: 3.13334e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09904
• Sterimol/B3: 2.44077
• Sterimol/B4: 5.03289
• Sterimol/L: 8.67038

Surface and Volume Properties

• Accessible surface: 273.23
• Positive charged surface: 149.544
• Negative charged surface: 123.687
• Volume: 105
• Hydrophobic surface: 210.94
• Hydrophilic surface: 62.29

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• 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