AURORAFEINCHEMIE-ZINC05268800

MMsINC code: MMs00473351

• Type: Neutral
• Formula: C₁₈H₂₂FN₃O₅
• SMILES: Fc1ccc(N2CC(CC2=O)C(=O)NC(C(=O)NCCCC(O)=O)C)cc1
• InChI: InChI=1/C18H22FN3O5/c1-11(17(26)20-8-2-3-16(24)25)21-18(27)12-9-15(23)22(10-12)14-6-4-13(19)5-7-14/h4-7,11-12H,2-3,8-10H2,1H3,(H,20,26)(H,21,27)(H,24,25)/t11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=43.5888 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.388 g/mol
• logS: -2.31508
• SlogP: 0.6643
• Reactive groups: 0

Topological Properties

• Globularity: 0.0632681
• Sterimol/B1: 2.27083
• Sterimol/B2: 2.36988
• Sterimol/B3: 5.92884
• Sterimol/B4: 7.23729
• Sterimol/L: 20.8429

Surface and Volume Properties

• Accessible surface: 653.904
• Positive charged surface: 404.64
• Negative charged surface: 249.263
• Volume: 343.125
• Hydrophobic surface: 432.991
• Hydrophilic surface: 220.913

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