NCID-ZINC04975132

MMsINC code: MMs02423217

• Type: Neutral
• Formula: C₁₇H₁₄F₃N₃O₈
• SMILES: FC(F)(F)C1=CN(C2OC(COC(=O)c3ccc([N+](=O)[O-])cc3)C(O)C2)C(=O)NC1=O
• InChI: InChI=1/C17H14F3N3O8/c18-17(19,20)10-6-22(16(27)21-14(10)25)13-5-11(24)12(31-13)7-30-15(26)8-1-3-9(4-2-8)23(28)29/h1-4,6,11-13,24H,5,7H2,(H,21,25,27)/t11-,12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=66.7589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.306 g/mol
• logS: -4.53738
• SlogP: 1.6454
• Reactive groups: 0

Topological Properties

• Globularity: 0.0741248
• Sterimol/B1: 3.46341
• Sterimol/B2: 4.31791
• Sterimol/B3: 5.15612
• Sterimol/B4: 6.14394
• Sterimol/L: 18.5626

Surface and Volume Properties

• Accessible surface: 646.998
• Positive charged surface: 295.819
• Negative charged surface: 351.178
• Volume: 334.5
• Hydrophobic surface: 280.325
• Hydrophilic surface: 366.673

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1
• Oprea's lead like rule: 1