PUBCHEM-ZINC05160382

MMsINC code: MMs03216027

• Type: Neutral
• Formula: C₁₁H₁₉F₂NO₈
• SMILES: FC(C(O)C(NC(=O)C)C(O)C(O)C(O)CO)C(F)C(O)=O
• InChI: InChI=1/C11H19F2NO8/c1-3(16)14-7(10(20)8(18)4(17)2-15)9(19)5(12)6(13)11(21)22/h4-10,15,17-20H,2H2,1H3,(H,14,16)(H,21,22)/t4-,5-,6+,7-,8-,9-,10+/m1/s1

Potential Energy
Epot(MMFF94)=95.2412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.268 g/mol
• logS: 0.59901
• SlogP: -2.4724
• Reactive groups: 1

Topological Properties

• Globularity: 0.092858
• Sterimol/B1: 2.18301
• Sterimol/B2: 3.36681
• Sterimol/B3: 3.50889
• Sterimol/B4: 7.69329
• Sterimol/L: 16.392

Surface and Volume Properties

• Accessible surface: 518.968
• Positive charged surface: 316.573
• Negative charged surface: 202.395
• Volume: 266.125
• Hydrophobic surface: 180.339
• Hydrophilic surface: 338.629

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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