ENAMINE-ZINC02701364

MMsINC code: MMs01286030

• Type: Neutral
• Formula: C₁₅H₁₅F₃N₂O₆
• SMILES: FC(F)(F)C1(O)NC(=O)NC(C1C(OCC)=O)c1ccc(cc1)C(O)=O
• InChI: InChI=1/C15H15F3N2O6/c1-2-26-12(23)9-10(7-3-5-8(6-4-7)11(21)22)19-13(24)20-14(9,25)15(16,17)18/h3-6,9-10,25H,2H2,1H3,(H,21,22)(H2,19,20,24)/t9-,10+,14-/m0/s1

Potential Energy
Epot(MMFF94)=23.3803 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.287 g/mol
• logS: -2.91874
• SlogP: 1.6843
• Reactive groups: 0

Topological Properties

• Globularity: 0.146503
• Sterimol/B1: 2.45774
• Sterimol/B2: 2.85196
• Sterimol/B3: 4.61946
• Sterimol/B4: 10.1607
• Sterimol/L: 14.4296

Surface and Volume Properties

• Accessible surface: 543.495
• Positive charged surface: 293.798
• Negative charged surface: 249.697
• Volume: 294.25
• Hydrophobic surface: 211.101
• Hydrophilic surface: 332.394

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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