NCID-ZINC05412323

MMsINC code: MMs02460574

• Type: Neutral
• Formula: C₂₆H₂₇NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O)C(=O)CO
• InChI: InChI=1/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3/t10-,14+,15+,17-,21+,26-/m0/s1

Potential Energy
Epot(MMFF94)=163.795 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.499 g/mol
• logS: -3.77922
• SlogP: 0.08817
• Reactive groups: 1

Topological Properties

• Globularity: 0.0667493
• Sterimol/B1: 2.37121
• Sterimol/B2: 5.09999
• Sterimol/B3: 5.39174
• Sterimol/B4: 9.58869
• Sterimol/L: 17.66

Surface and Volume Properties

• Accessible surface: 734.288
• Positive charged surface: 493.665
• Negative charged surface: 240.624
• Volume: 440.5
• Hydrophobic surface: 391.238
• Hydrophilic surface: 343.05

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