NCID-ZINC05884227

MMsINC code: MMs02509629

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=63.5937 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: 0.262978
• Sterimol/B1: 2.63272
• Sterimol/B2: 5.21153
• Sterimol/B3: 6.12514
• Sterimol/B4: 8.07308
• Sterimol/L: 15.3957

Surface and Volume Properties

• Accessible surface: 640.221
• Positive charged surface: 375.439
• Negative charged surface: 264.782
• Volume: 341.625
• Hydrophobic surface: 384.9
• Hydrophilic surface: 255.321

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