PUBCHEM-ZINC04880164

MMsINC code: MMs03181520

• Type: Neutral
• Formula: C₃₀H₂₃FN₂O₉
• SMILES: FC1=CNC(=O)N(C1=O)C1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1/C30H23FN2O9/c31-21-16-32-30(38)33(25(21)34)26-24(42-29(37)20-14-8-3-9-15-20)23(41-28(36)19-12-6-2-7-13-19)22(40-26)17-39-27(35)18-10-4-1-5-11-18/h1-16,22-24,26H,17H2,(H,32,38)/t22-,23-,24-,26+/m0/s1

Potential Energy
Epot(MMFF94)=163.018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.517 g/mol
• logS: -7.39672
• SlogP: 3.4911
• Reactive groups: 0

Topological Properties

• Globularity: 0.176971
• Sterimol/B1: 4.83596
• Sterimol/B2: 5.53409
• Sterimol/B3: 5.83089
• Sterimol/B4: 7.93909
• Sterimol/L: 20.7949

Surface and Volume Properties

• Accessible surface: 808.502
• Positive charged surface: 433.448
• Negative charged surface: 375.054
• Volume: 497
• Hydrophobic surface: 644.77
• Hydrophilic surface: 163.732

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0