NCID-ZINC01486426

MMsINC code: MMs02218700

• Type: Neutral
• Formula: C₁₀H₁₃FN₂O₇
• SMILES: FC1=CN(C2OC(CO)C(O)C(O)C2O)C(=O)NC1=O
• InChI: InChI=1/C10H13FN2O7/c11-3-1-13(10(19)12-8(3)18)9-7(17)6(16)5(15)4(2-14)20-9/h1,4-7,9,14-17H,2H2,(H,12,18,19)/t4-,5+,6+,7-,9-/m0/s1

Potential Energy
Epot(MMFF94)=54.8905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.219 g/mol
• logS: -0.05835
• SlogP: -2.7421
• Reactive groups: 0

Topological Properties

• Globularity: 0.186341
• Sterimol/B1: 3.11183
• Sterimol/B2: 5.00257
• Sterimol/B3: 5.06109
• Sterimol/B4: 5.14683
• Sterimol/L: 12.4104

Surface and Volume Properties

• Accessible surface: 455.074
• Positive charged surface: 288.673
• Negative charged surface: 166.401
• Volume: 224.625
• Hydrophobic surface: 167.725
• Hydrophilic surface: 287.349

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1