PUBCHEM-ZINC04340328

MMsINC code: MMs03114965

• Type: Neutral
• Formula: C₂₆H₃₂F₂O₇
• SMILES: FC12C(C3CC4OC(OC4(C(=O)COC(=O)C)C3(CC1O)C)(C)C)CC(F)C1=CC(=O)C=CC12C
• InChI: InChI=1/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=252.416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.531 g/mol
• logS: -4.86902
• SlogP: 3.7774
• Reactive groups: 1

Topological Properties

• Globularity: 0.159963
• Sterimol/B1: 2.18529
• Sterimol/B2: 3.9544
• Sterimol/B3: 5.16829
• Sterimol/B4: 10.1896
• Sterimol/L: 15.9354

Surface and Volume Properties

• Accessible surface: 673.159
• Positive charged surface: 394.513
• Negative charged surface: 278.646
• Volume: 429.75
• Hydrophobic surface: 412.279
• Hydrophilic surface: 260.88

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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