NCID-ZINC01642387

MMsINC code: MMs02284222

• Type: Neutral
• Formula: C₁₃H₁₆F₂N₂O₆
• SMILES: FC1C(O)C(OC1N1C=C(F)C(=O)NC1=O)COC(=O)CCC
• InChI: InChI=1/C13H16F2N2O6/c1-2-3-8(18)22-5-7-10(19)9(15)12(23-7)17-4-6(14)11(20)16-13(17)21/h4,7,9-10,12,19H,2-3,5H2,1H3,(H,16,20,21)/t7-,9+,10-,12-/m1/s1

Potential Energy
Epot(MMFF94)=47.2382 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.275 g/mol
• logS: -2.12218
• SlogP: 0.6451
• Reactive groups: 1

Topological Properties

• Globularity: 0.0707718
• Sterimol/B1: 3.36166
• Sterimol/B2: 3.72241
• Sterimol/B3: 3.88076
• Sterimol/B4: 7.2087
• Sterimol/L: 16.2389

Surface and Volume Properties

• Accessible surface: 544.075
• Positive charged surface: 338.332
• Negative charged surface: 205.743
• Volume: 272.125
• Hydrophobic surface: 299.088
• Hydrophilic surface: 244.987

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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