NCID-ZINC05884211

MMsINC code: MMs02509626

• Type: Neutral
• Formula: C₂₄H₂₆FN₃O₁₁
• SMILES: FC1=CN(C2OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2NC(OCc2ccccc2)=O)C(=O)NC1=O
• InChI: InChI=1/C24H26FN3O11/c1-12(29)35-11-17-19(37-13(2)30)20(38-14(3)31)18(26-24(34)36-10-15-7-5-4-6-8-15)22(39-17)28-9-16(25)21(32)27-23(28)33/h4-9,17-20,22H,10-11H2,1-3H3,(H,26,34)(H,27,32,33)/t17-,18-,19-,20+,22+/m0/s1

Potential Energy
Epot(MMFF94)=164.556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 551.48 g/mol
• logS: -4.13239
• SlogP: 1.1708
• Reactive groups: 0

Topological Properties

• Globularity: 0.152379
• Sterimol/B1: 2.21782
• Sterimol/B2: 3.43707
• Sterimol/B3: 7.04974
• Sterimol/B4: 9.10335
• Sterimol/L: 19.6433

Surface and Volume Properties

• Accessible surface: 794.276
• Positive charged surface: 451.141
• Negative charged surface: 343.135
• Volume: 457.5
• Hydrophobic surface: 564.93
• Hydrophilic surface: 229.346

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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