PUBCHEM-ZINC05167372

MMsINC code: MMs03219604

• Type: Neutral
• Formula: C₁₃H₂₁F₃N₂O₇
• SMILES: FC(F)(F)C(=O)NCCCOC1OC(CO)C(O)C(O)C1NC(=O)C
• InChI: InChI=1/C13H21F3N2O7/c1-6(20)18-8-10(22)9(21)7(5-19)25-11(8)24-4-2-3-17-12(23)13(14,15)16/h7-11,19,21-22H,2-5H2,1H3,(H,17,23)(H,18,20)/t7-,8-,9+,10-,11-/m1/s1

Potential Energy
Epot(MMFF94)=107.913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.312 g/mol
• logS: -0.93503
• SlogP: -1.5648
• Reactive groups: 0

Topological Properties

• Globularity: 0.0499432
• Sterimol/B1: 2.06161
• Sterimol/B2: 2.86073
• Sterimol/B3: 3.50395
• Sterimol/B4: 10.8395
• Sterimol/L: 16.769

Surface and Volume Properties

• Accessible surface: 606.687
• Positive charged surface: 378.048
• Negative charged surface: 228.64
• Volume: 303.5
• Hydrophobic surface: 274.119
• Hydrophilic surface: 332.568

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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