NCID-ZINC05438304

MMsINC code: MMs02462444

• Type: Neutral
• Formula: C₂₇H₂₄F₃NO₁₀
• SMILES: FC(F)(F)C(=O)NC1CC(OC(C)C1O)OC1CC(=O)Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O
• InChI: InChI=1/C27H24F3NO10/c1-9-21(33)13(31-26(38)27(28,29)30)8-16(40-9)41-15-7-10(32)6-12-18(15)25(37)20-19(23(12)35)22(34)11-4-3-5-14(39-2)17(11)24(20)36/h3-5,9,13,15-16,21,33,35,37H,6-8H2,1-2H3,(H,31,38)/t9-,13-,15-,16+,21+/m1/s1

Potential Energy
Epot(MMFF94)=186.433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 579.48 g/mol
• logS: -5.47903
• SlogP: 2.51307
• Reactive groups: 0

Topological Properties

• Globularity: 0.100489
• Sterimol/B1: 2.31019
• Sterimol/B2: 3.71118
• Sterimol/B3: 7.89878
• Sterimol/B4: 9.25663
• Sterimol/L: 19.8134

Surface and Volume Properties

• Accessible surface: 783.095
• Positive charged surface: 458.604
• Negative charged surface: 324.491
• Volume: 465.5
• Hydrophobic surface: 427.421
• Hydrophilic surface: 355.674

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0