PUBCHEM-ZINC04977562

MMsINC code: MMs03187198

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=116.766 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: 0.138146
• Sterimol/B1: 2.82532
• Sterimol/B2: 4.25961
• Sterimol/B3: 4.4058
• Sterimol/B4: 6.97593
• Sterimol/L: 13.8979

Surface and Volume Properties

• Accessible surface: 560.925
• Positive charged surface: 312.002
• Negative charged surface: 248.923
• Volume: 291.375
• Hydrophobic surface: 266.658
• Hydrophilic surface: 294.267

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