ACROSORGANICS-ZINC00157595

MMsINC code: MMs00005738

• Type: Tautomer
• Formula: C₇H₈FN
• SMILES: Fc1ccc(cc1)CN
• InChI: InChI=1/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2

Potential Energy
Epot(MMFF94)=15.8353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.146 g/mol
• logS: -1.34478
• SlogP: 1.5508
• Reactive groups: 0

Topological Properties

• Globularity: 0.0807133
• Sterimol/B1: 2.44171
• Sterimol/B2: 2.47186
• Sterimol/B3: 2.93247
• Sterimol/B4: 4.8966
• Sterimol/L: 10.0496

Surface and Volume Properties

• Accessible surface: 301.285
• Positive charged surface: 183.557
• Negative charged surface: 117.728
• Volume: 124
• Hydrophobic surface: 227.625
• Hydrophilic surface: 73.66

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