IFLAB-ZINC00079395

MMsINC code: MMs01973225

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=35.4953 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: 0.126327
• Sterimol/B1: 2.5184
• Sterimol/B2: 3.11017
• Sterimol/B3: 4.3554
• Sterimol/B4: 7.73202
• Sterimol/L: 14.4197

Surface and Volume Properties

• Accessible surface: 490.334
• Positive charged surface: 236.66
• Negative charged surface: 253.674
• Volume: 268.375
• Hydrophobic surface: 173.509
• Hydrophilic surface: 316.825

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