NCID-ZINC05371481

MMsINC code: MMs02456043

• Type: Ionized
• Formula: C₂₆H₃₀NO₁₀+
• SMILES: O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)CO
• InChI: InChI=1/C26H29NO10/c1-10-21(29)13(27)6-16(36-10)37-15-8-26(34,9-28)7-12-18(15)25(33)20-19(23(12)31)22(30)11-4-3-5-14(35-2)17(11)24(20)32/h3-5,10,13,15-16,21,28-29,31,33-34H,6-9,27H2,1-2H3/p+1/t10-,13-,15+,16+,21+,26+/m1/s1

Potential Energy
Epot(MMFF94)=105.645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.523 g/mol
• logS: -3.47386
• SlogP: -0.18913
• Reactive groups: 0

Topological Properties

• Globularity: 0.0733978
• Sterimol/B1: 2.3676
• Sterimol/B2: 4.90261
• Sterimol/B3: 5.80463
• Sterimol/B4: 8.76764
• Sterimol/L: 17.9389

Surface and Volume Properties

• Accessible surface: 751.359
• Positive charged surface: 573.059
• Negative charged surface: 178.301
• Volume: 451.375
• Hydrophobic surface: 464.208
• Hydrophilic surface: 287.151

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