AURORAFEINCHEMIE-ZINC05324575

MMsINC code: MMs00473837

• Type: Neutral
• Formula: C₁₉H₂₄FN₃O₅
• SMILES: Fc1ccc(N2CC(CC2=O)C(=O)NC(C(C)C)C(=O)NCCC(O)=O)cc1
• InChI: InChI=1/C19H24FN3O5/c1-11(2)17(19(28)21-8-7-16(25)26)22-18(27)12-9-15(24)23(10-12)14-5-3-13(20)4-6-14/h3-6,11-12,17H,7-10H2,1-2H3,(H,21,28)(H,22,27)(H,25,26)/t12-,17+/m1/s1

Potential Energy
Epot(MMFF94)=54.9398 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.415 g/mol
• logS: -2.51685
• SlogP: 0.9103
• Reactive groups: 0

Topological Properties

• Globularity: 0.0947861
• Sterimol/B1: 2.31915
• Sterimol/B2: 2.79501
• Sterimol/B3: 6.42449
• Sterimol/B4: 7.79
• Sterimol/L: 19.3281

Surface and Volume Properties

• Accessible surface: 658.551
• Positive charged surface: 404.028
• Negative charged surface: 254.523
• Volume: 356.75
• Hydrophobic surface: 437.78
• Hydrophilic surface: 220.771

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