ACROSORGANICS-ZINC00152271

MMsINC code: MMs00004562

• Type: Neutral
• Formula: C₇H₉FN+
• SMILES: Fc1cc(ccc1)C[NH3+]
• InChI: InChI=1/C7H8FN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2/p+1

Potential Energy
Epot(MMFF94)=14.2376 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.154 g/mol
• logS: -1.32039
• SlogP: 0.834
• Reactive groups: 0

Topological Properties

• Globularity: 0.0953332
• Sterimol/B1: 2.43377
• Sterimol/B2: 2.52631
• Sterimol/B3: 2.73724
• Sterimol/B4: 5.04995
• Sterimol/L: 9.87753

Surface and Volume Properties

• Accessible surface: 307.113
• Positive charged surface: 202.832
• Negative charged surface: 104.281
• Volume: 127.125
• Hydrophobic surface: 227.382
• Hydrophilic surface: 79.731

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