PUBCHEM-ZINC05167487

MMsINC code: MMs03219725

• Type: Neutral
• Formula: C₁₁H₁₈FNO₉
• SMILES: FC1C(O)C(NC(=O)C)C(OC1(O)C(O)=O)C(O)C(O)CO
• InChI: InChI=1/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5-,6-,7-,8-,9-,11+/m1/s1

Potential Energy
Epot(MMFF94)=99.1748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.261 g/mol
• logS: 0.57526
• SlogP: -3.5039
• Reactive groups: 1

Topological Properties

• Globularity: 0.158817
• Sterimol/B1: 2.06704
• Sterimol/B2: 3.32447
• Sterimol/B3: 3.58449
• Sterimol/B4: 11.021
• Sterimol/L: 12.7989

Surface and Volume Properties

• Accessible surface: 506.941
• Positive charged surface: 326.635
• Negative charged surface: 180.306
• Volume: 261.75
• Hydrophobic surface: 169.651
• Hydrophilic surface: 337.29

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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