NCID-ZINC05781657

MMsINC code: MMs02497435

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

Potential Energy
Epot(MMFF94)=33.4931 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: 0.0694916
• Sterimol/B1: 3.12596
• Sterimol/B2: 3.12896
• Sterimol/B3: 4.04303
• Sterimol/B4: 7.84832
• Sterimol/L: 16.3003

Surface and Volume Properties

• Accessible surface: 540.478
• Positive charged surface: 334.042
• Negative charged surface: 206.435
• Volume: 271
• Hydrophobic surface: 296.612
• Hydrophilic surface: 243.866

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