ANALYTICONDISCOVERY-ZINC03840169

MMsINC code: MMs00027051

• Type: Neutral
• Formula: C₁₇H₂₃FN₄O₆
• SMILES: Fc1cc(NC(=O)NC2CC(O)(CC(O)C2O)C(=O)NC(C(=O)N)C)ccc1
• InChI: InChI=1/C17H23FN4O6/c1-8(14(19)25)20-15(26)17(28)6-11(13(24)12(23)7-17)22-16(27)21-10-4-2-3-9(18)5-10/h2-5,8,11-13,23-24,28H,6-7H2,1H3,(H2,19,25)(H,20,26)(H2,21,22,27)/t8-,11+,12-,13-,17+/m1/s1

Potential Energy
Epot(MMFF94)=80.2556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.391 g/mol
• logS: -2.44627
• SlogP: -1.4475
• Reactive groups: 0

Topological Properties

• Globularity: 0.0547876
• Sterimol/B1: 1.969
• Sterimol/B2: 3.64668
• Sterimol/B3: 4.45581
• Sterimol/B4: 8.11513
• Sterimol/L: 20.1355

Surface and Volume Properties

• Accessible surface: 645.131
• Positive charged surface: 411.117
• Negative charged surface: 234.014
• Volume: 343
• Hydrophobic surface: 339.549
• Hydrophilic surface: 305.582

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0