PUBCHEM-ZINC06420678

MMsINC code: MMs03722523

• Type: Neutral
• Formula: C₂₆H₂₂FNO₃
• SMILES: Fc1ccccc1C1N(CCc2ccccc2)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
• InChI: InChI=1/C26H22FNO3/c1-17-11-13-19(14-12-17)24(29)22-23(20-9-5-6-10-21(20)27)28(26(31)25(22)30)16-15-18-7-3-2-4-8-18/h2-14,22-23H,15-16H2,1H3/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=90.1729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.464 g/mol
• logS: -6.35921
• SlogP: 4.42379
• Reactive groups: 0

Topological Properties

• Globularity: 0.0861301
• Sterimol/B1: 3.13814
• Sterimol/B2: 3.70759
• Sterimol/B3: 4.75589
• Sterimol/B4: 7.94286
• Sterimol/L: 19.5884

Surface and Volume Properties

• Accessible surface: 690.487
• Positive charged surface: 351.092
• Negative charged surface: 339.395
• Volume: 399.625
• Hydrophobic surface: 595.305
• Hydrophilic surface: 95.182

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1