ANALYTICONDISCOVERY-ZINC08296941

MMsINC code: MMs00039645

• Type: Neutral
• Formula: C₂₅H₂₆FN₃O₅
• SMILES: Fc1ccccc1-c1cc2c(NC(=O)C3N(CC(NC(=O)CC(CC(O)=O)(C)C)C3)C2=O)cc1
• InChI: InChI=1/C25H26FN3O5/c1-25(2,12-22(31)32)11-21(30)27-15-10-20-23(33)28-19-8-7-14(16-5-3-4-6-18(16)26)9-17(19)24(34)29(20)13-15/h3-9,15,20H,10-13H2,1-2H3,(H,27,30)(H,28,33)(H,31,32)/t15-,20-/m0/s1

Potential Energy
Epot(MMFF94)=147.127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.497 g/mol
• logS: -6.01238
• SlogP: 3.0351
• Reactive groups: 0

Topological Properties

• Globularity: 0.0343575
• Sterimol/B1: 2.18153
• Sterimol/B2: 4.325
• Sterimol/B3: 5.09841
• Sterimol/B4: 6.94268
• Sterimol/L: 22.0201

Surface and Volume Properties

• Accessible surface: 727.095
• Positive charged surface: 444.984
• Negative charged surface: 277.314
• Volume: 421.875
• Hydrophobic surface: 495.219
• Hydrophilic surface: 231.876

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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