NCID-ZINC05371473

MMsINC code: MMs02456038

• Type: Neutral
• Formula: C₂₇H₂₇F₃N₂O₁₀
• SMILES: FC(F)(F)C(=O)NC1CC(OC(C)C1O)OC1CC(NO)Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O
• InChI: InChI=1/C27H27F3N2O10/c1-9-21(33)13(31-26(38)27(28,29)30)8-16(41-9)42-15-7-10(32-39)6-12-18(15)25(37)20-19(23(12)35)22(34)11-4-3-5-14(40-2)17(11)24(20)36/h3-5,9-10,13,15-16,21,32-33,35,37,39H,6-8H2,1-2H3,(H,31,38)/t9-,10-,13-,15-,16+,21+/m1/s1

Potential Energy
Epot(MMFF94)=192.551 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.511 g/mol
• logS: -4.96228
• SlogP: 2.29137
• Reactive groups: 0

Topological Properties

• Globularity: 0.114331
• Sterimol/B1: 2.12226
• Sterimol/B2: 5.87782
• Sterimol/B3: 8.77152
• Sterimol/B4: 9.99629
• Sterimol/L: 19.214

Surface and Volume Properties

• Accessible surface: 825.726
• Positive charged surface: 517.097
• Negative charged surface: 308.629
• Volume: 485.5
• Hydrophobic surface: 428.284
• Hydrophilic surface: 397.442

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