ANALYTICONDISCOVERY-ZINC05433663

MMsINC code: MMs00037471

• Type: Neutral
• Formula: C₂₅H₂₃FN₄O₆
• SMILES: Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(OC(=O)Nc3ccccc3C(OC)=O)C2OC1
• InChI: InChI=1/C25H23FN4O6/c1-33-23(31)16-7-2-3-8-18(16)30-25(32)36-20-13-35-21-19(12-34-22(20)21)29-24-27-10-9-17(28-24)14-5-4-6-15(26)11-14/h2-11,19-22H,12-13H2,1H3,(H,30,32)(H,27,28,29)/t19-,20+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=114.528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.479 g/mol
• logS: -6.41404
• SlogP: 3.2647
• Reactive groups: 0

Topological Properties

• Globularity: 0.027922
• Sterimol/B1: 2.09009
• Sterimol/B2: 2.83261
• Sterimol/B3: 5.19116
• Sterimol/B4: 9.16014
• Sterimol/L: 24.1335

Surface and Volume Properties

• Accessible surface: 792.461
• Positive charged surface: 537.748
• Negative charged surface: 249.626
• Volume: 438.375
• Hydrophobic surface: 649.419
• Hydrophilic surface: 143.042

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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: 0