NCID-ZINC05963098

MMsINC code: MMs02513919

• Type: Neutral
• Formula: C₁₃H₁₉FN₂O₆
• SMILES: FC1=CN(C2CC(O)C(OC2OC(C)C)CO)C(=O)NC1=O
• InChI: InChI=1/C13H19FN2O6/c1-6(2)21-12-8(3-9(18)10(5-17)22-12)16-4-7(14)11(19)15-13(16)20/h4,6,8-10,12,17-18H,3,5H2,1-2H3,(H,15,19,20)/t8-,9+,10+,12-/m1/s1

Potential Energy
Epot(MMFF94)=77.7127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.301 g/mol
• logS: -1.46226
• SlogP: -0.2802
• Reactive groups: 0

Topological Properties

• Globularity: 0.218102
• Sterimol/B1: 4.15042
• Sterimol/B2: 4.47603
• Sterimol/B3: 4.92467
• Sterimol/B4: 4.92599
• Sterimol/L: 13.4742

Surface and Volume Properties

• Accessible surface: 489.854
• Positive charged surface: 331.013
• Negative charged surface: 158.842
• Volume: 267.75
• Hydrophobic surface: 275.798
• Hydrophilic surface: 214.056

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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