ANALYTICONDISCOVERY-ZINC03838764

MMsINC code: MMs00026164

• Type: Neutral
• Formula: C₁₇H₂₀FN₃O₅
• SMILES: Fc1cc(ccc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C17H20FN3O5/c1-8(15(19)24)20-17(26)10-6-12(14(23)13(22)7-10)21-16(25)9-3-2-4-11(18)5-9/h2-6,8,12-14,22-23H,7H2,1H3,(H2,19,24)(H,20,26)(H,21,25)/t8-,12-,13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=65.2411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.361 g/mol
• logS: -2.74542
• SlogP: -1.034
• Reactive groups: 0

Topological Properties

• Globularity: 0.0935237
• Sterimol/B1: 2.20382
• Sterimol/B2: 3.8309
• Sterimol/B3: 4.78231
• Sterimol/B4: 7.97552
• Sterimol/L: 17.44

Surface and Volume Properties

• Accessible surface: 612.936
• Positive charged surface: 359.694
• Negative charged surface: 253.242
• Volume: 323.625
• Hydrophobic surface: 331.739
• Hydrophilic surface: 281.197

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 1