PUBCHEM-ZINC06420738

MMsINC code: MMs03722656

• Type: Neutral
• Formula: C₂₆H₂₂FNO₃
• SMILES: Fc1ccc(cc1)C(=O)C1C(N(CCc2ccccc2)C(=O)C1=O)c1ccc(cc1)C
• InChI: InChI=1/C26H22FNO3/c1-17-7-9-19(10-8-17)23-22(24(29)20-11-13-21(27)14-12-20)25(30)26(31)28(23)16-15-18-5-3-2-4-6-18/h2-14,22-23H,15-16H2,1H3/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=89.3063 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: 0.113602
• Sterimol/B1: 1.969
• Sterimol/B2: 3.78316
• Sterimol/B3: 4.57966
• Sterimol/B4: 9.94104
• Sterimol/L: 18.9635

Surface and Volume Properties

• Accessible surface: 695.311
• Positive charged surface: 350.698
• Negative charged surface: 344.613
• Volume: 397.875
• Hydrophobic surface: 602.217
• Hydrophilic surface: 93.094

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