NCID-ZINC05884230

MMsINC code: MMs02509631

• Type: Neutral
• Formula: C₁₆H₂₀FN₃O₉
• SMILES: FC1=CN(C2OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2N)C(=O)NC1=O
• InChI: InChI=1/C16H20FN3O9/c1-6(21)26-5-10-12(27-7(2)22)13(28-8(3)23)11(18)15(29-10)20-4-9(17)14(24)19-16(20)25/h4,10-13,15H,5,18H2,1-3H3,(H,19,24,25)/t10-,11-,12-,13+,15+/m0/s1

Potential Energy
Epot(MMFF94)=175.319 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.346 g/mol
• logS: -1.80646
• SlogP: -1.0633
• Reactive groups: 0

Topological Properties

• Globularity: 0.260749
• Sterimol/B1: 2.25489
• Sterimol/B2: 4.12601
• Sterimol/B3: 4.83361
• Sterimol/B4: 8.94759
• Sterimol/L: 13.3041

Surface and Volume Properties

• Accessible surface: 587.059
• Positive charged surface: 334.161
• Negative charged surface: 252.897
• Volume: 330.875
• Hydrophobic surface: 360.899
• Hydrophilic surface: 226.16

Pharmacophoric Properties

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