ANALYTICONDISCOVERY-ZINC08299908

MMsINC code: MMs00041266

• Type: Neutral
• Formula: C₂₅H₂₅F₂N₃O₅
• SMILES: Fc1cc(F)ccc1-c1cc2c(NC(=O)C3N(CC(NC(=O)CC(CC(O)=O)(C)C)C3)C2=O)cc1
• InChI: InChI=1/C25H25F2N3O5/c1-25(2,11-22(32)33)10-21(31)28-15-9-20-23(34)29-19-6-3-13(7-17(19)24(35)30(20)12-15)16-5-4-14(26)8-18(16)27/h3-8,15,20H,9-12H2,1-2H3,(H,28,31)(H,29,34)(H,32,33)/t15-,20-/m0/s1

Potential Energy
Epot(MMFF94)=142.431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.487 g/mol
• logS: -6.30736
• SlogP: 3.1742
• Reactive groups: 0

Topological Properties

• Globularity: 0.0343009
• Sterimol/B1: 2.17674
• Sterimol/B2: 4.50817
• Sterimol/B3: 5.10209
• Sterimol/B4: 6.9555
• Sterimol/L: 22.2183

Surface and Volume Properties

• Accessible surface: 733.311
• Positive charged surface: 434.592
• Negative charged surface: 293.922
• Volume: 423.125
• Hydrophobic surface: 501.436
• Hydrophilic surface: 231.875

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