IFLAB-ZINC04192816

MMsINC code: MMs02027484

• Type: Neutral
• Formula: C₁₄H₁₃F₃N₂O₅
• SMILES: FC(F)(F)C1(O)NC(=O)NC(C1C(=O)C)c1ccc(cc1)C(O)=O
• InChI: InChI=1/C14H13F3N2O5/c1-6(20)9-10(7-2-4-8(5-3-7)11(21)22)18-12(23)19-13(9,24)14(15,16)17/h2-5,9-10,24H,1H3,(H,21,22)(H2,18,19,23)/t9-,10+,13-/m1/s1

Potential Energy
Epot(MMFF94)=40.146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.261 g/mol
• logS: -2.52207
• SlogP: 1.7102
• Reactive groups: 0

Topological Properties

• Globularity: 0.170149
• Sterimol/B1: 2.27428
• Sterimol/B2: 3.82529
• Sterimol/B3: 4.2122
• Sterimol/B4: 6.42901
• Sterimol/L: 14.4195

Surface and Volume Properties

• Accessible surface: 488.839
• Positive charged surface: 240.742
• Negative charged surface: 248.097
• Volume: 265.875
• Hydrophobic surface: 182.45
• Hydrophilic surface: 306.389

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