PUBCHEM-ZINC02611665

MMsINC code: MMs02907098

• Type: Neutral
• Formula: C₁₇H₁₉F₃N₄O₄
• SMILES: FC(F)(F)c1ccccc1NCC(=O)NC=1N(CCCOC)C(=O)NC(=O)C=1
• InChI: InChI=1/C17H19F3N4O4/c1-28-8-4-7-24-13(9-14(25)23-16(24)27)22-15(26)10-21-12-6-3-2-5-11(12)17(18,19)20/h2-3,5-6,9,21H,4,7-8,10H2,1H3,(H,22,26)(H,23,25,27)

Potential Energy
Epot(MMFF94)=67.2203 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.357 g/mol
• logS: -3.82615
• SlogP: 1.9747
• Reactive groups: 0

Topological Properties

• Globularity: 0.0641164
• Sterimol/B1: 2.07764
• Sterimol/B2: 3.42109
• Sterimol/B3: 3.70996
• Sterimol/B4: 11.3706
• Sterimol/L: 14.9994

Surface and Volume Properties

• Accessible surface: 639.519
• Positive charged surface: 363.061
• Negative charged surface: 276.459
• Volume: 337
• Hydrophobic surface: 370.998
• Hydrophilic surface: 268.521

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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