PUBCHEM-ZINC04977558

MMsINC code: MMs03187196

• Type: Neutral
• Formula: C₁₄H₂₀F₃NO₆
• SMILES: FC(F)(F)C(=O)NC1C(O)C2OC(OCC2OC1OCC=C)(C)C
• InChI: InChI=1/C14H20F3NO6/c1-4-5-21-11-8(18-12(20)14(15,16)17)9(19)10-7(23-11)6-22-13(2,3)24-10/h4,7-11,19H,1,5-6H2,2-3H3,(H,18,20)/t7-,8+,9-,10+,11-/m1/s1

Potential Energy
Epot(MMFF94)=112.4 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.309 g/mol
• logS: -2.59914
• SlogP: 0.8933
• Reactive groups: 0

Topological Properties

• Globularity: 0.253382
• Sterimol/B1: 3.53629
• Sterimol/B2: 4.04304
• Sterimol/B3: 4.65497
• Sterimol/B4: 7.89676
• Sterimol/L: 14.1234

Surface and Volume Properties

• Accessible surface: 539.628
• Positive charged surface: 318.802
• Negative charged surface: 220.827
• Volume: 293.375
• Hydrophobic surface: 272.307
• Hydrophilic surface: 267.321

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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