NCID-ZINC05202212

MMsINC code: MMs02447891

• Type: Ionized
• Formula: C₂₆H₂₈NO₁₀+
• SMILES: O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(O)ccc3)c2O)C(=O)C
• InChI: InChI=1/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,13+,15-,16-,21-,26-/m0/s1

Potential Energy
Epot(MMFF94)=87.6913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.507 g/mol
• logS: -3.60278
• SlogP: 0.10457
• Reactive groups: 0

Topological Properties

• Globularity: 0.089108
• Sterimol/B1: 2.09985
• Sterimol/B2: 5.05477
• Sterimol/B3: 5.91078
• Sterimol/B4: 7.49673
• Sterimol/L: 17.7365

Surface and Volume Properties

• Accessible surface: 710.209
• Positive charged surface: 471.475
• Negative charged surface: 238.734
• Volume: 446.5
• Hydrophobic surface: 396.163
• Hydrophilic surface: 314.046

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 1
• 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