AURORAFEINCHEMIE-ZINC05321717

MMsINC code: MMs00473706

• Type: Neutral
• Formula: C₂₁H₂₈FN₃O₅
• SMILES: Fc1ccc(N2CC(CC2=O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(O)=O)cc1
• InChI: InChI=1/C21H28FN3O5/c1-11(2)17(20(28)24-18(12(3)4)21(29)30)23-19(27)13-9-16(26)25(10-13)15-7-5-14(22)6-8-15/h5-8,11-13,17-18H,9-10H2,1-4H3,(H,23,27)(H,24,28)(H,29,30)/t13-,17+,18+/m1/s1

Potential Energy
Epot(MMFF94)=95.7668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.469 g/mol
• logS: -3.36568
• SlogP: 1.5448
• Reactive groups: 0

Topological Properties

• Globularity: 0.0982195
• Sterimol/B1: 2.54016
• Sterimol/B2: 3.12447
• Sterimol/B3: 5.84056
• Sterimol/B4: 8.50671
• Sterimol/L: 18.4537

Surface and Volume Properties

• Accessible surface: 680.392
• Positive charged surface: 420.021
• Negative charged surface: 260.371
• Volume: 387.75
• Hydrophobic surface: 455.746
• Hydrophilic surface: 224.646

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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