NCID-ZINC05372794

MMsINC code: MMs02456542

• Type: Neutral
• Formula: C₂₈H₂₆F₃NO₁₁
• SMILES: FC(F)(F)C(=O)NC1CC(OC(C)C1O)OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(O)ccc3)c2O)C(=O)C
• InChI: InChI=1/C28H26F3NO11/c1-9-21(35)13(32-26(40)28(29,30)31)6-16(42-9)43-15-8-27(41,10(2)33)7-12-18(15)25(39)20-19(23(12)37)22(36)11-4-3-5-14(34)17(11)24(20)38/h3-5,9,13,15-16,21,34-35,37,39,41H,6-8H2,1-2H3,(H,32,40)/t9-,13-,15+,16+,21+,27+/m1/s1

Potential Energy
Epot(MMFF94)=204.59 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 609.506 g/mol
• logS: -5.19137
• SlogP: 1.96107
• Reactive groups: 0

Topological Properties

• Globularity: 0.0573756
• Sterimol/B1: 3.59107
• Sterimol/B2: 3.88881
• Sterimol/B3: 5.27228
• Sterimol/B4: 9.90285
• Sterimol/L: 18.1122

Surface and Volume Properties

• Accessible surface: 795.982
• Positive charged surface: 448.312
• Negative charged surface: 347.67
• Volume: 486
• Hydrophobic surface: 380.715
• Hydrophilic surface: 415.267

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0