CHEMDIV-ZINC04877917

MMsINC code: MMs00959747

• Type: Ionized
• Formula: C₂₁H₁₈FN₂O₆-
• SMILES: Fc1ccc(N2C(=O)C3C(C(NC3c3ccc(OC)cc3OC)C(=O)[O-])C2=O)cc1
• InChI: InChI=1/C21H19FN2O6/c1-29-12-7-8-13(14(9-12)30-2)17-15-16(18(23-17)21(27)28)20(26)24(19(15)25)11-5-3-10(22)4-6-11/h3-9,15-18,23H,1-2H3,(H,27,28)/p-1/t15-,16+,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=96.0198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.381 g/mol
• logS: -3.8658
• SlogP: 0.507
• Reactive groups: 0

Topological Properties

• Globularity: 0.209822
• Sterimol/B1: 3.12424
• Sterimol/B2: 3.15649
• Sterimol/B3: 6.72219
• Sterimol/B4: 7.88956
• Sterimol/L: 15.8517

Surface and Volume Properties

• Accessible surface: 618.515
• Positive charged surface: 377.597
• Negative charged surface: 240.917
• Volume: 360
• Hydrophobic surface: 487.181
• Hydrophilic surface: 131.334

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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