NCID-ZINC05811948

MMsINC code: MMs02501184

• Type: Neutral
• Formula: C₂₆H₂₆FNO₉
• SMILES: FCC(=O)C1(O)CC(OC2OC(C)C(O)C(N)C2)c2c(C1)c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O
• InChI: InChI=1/C26H26FNO9/c1-10-21(30)14(28)6-17(36-10)37-15-8-26(35,16(29)9-27)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,30,33-35H,6-9,28H2,1H3/t10-,14-,15-,17+,21+,26+/m1/s1

Potential Energy
Epot(MMFF94)=152.575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.49 g/mol
• logS: -4.30545
• SlogP: 1.06537
• Reactive groups: 1

Topological Properties

• Globularity: 0.089128
• Sterimol/B1: 2.21647
• Sterimol/B2: 4.02994
• Sterimol/B3: 6.68359
• Sterimol/B4: 10.7352
• Sterimol/L: 17.5267

Surface and Volume Properties

• Accessible surface: 733.483
• Positive charged surface: 467.666
• Negative charged surface: 265.817
• Volume: 440.625
• Hydrophobic surface: 395.827
• Hydrophilic surface: 337.656

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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