NCID-ZINC05371481

MMsINC code: MMs02456042

• Type: Neutral
• Formula: C₂₆H₂₉NO₁₀
• SMILES: O1C(C)C(O)C(N)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/t10-,13-,15+,16+,21+,26+/m1/s1

Potential Energy
Epot(MMFF94)=157.787 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.515 g/mol
• logS: -3.49825
• SlogP: 0.52767
• Reactive groups: 0

Topological Properties

• Globularity: 0.0557598
• Sterimol/B1: 2.3481
• Sterimol/B2: 5.34761
• Sterimol/B3: 5.58172
• Sterimol/B4: 7.94028
• Sterimol/L: 18.4209

Surface and Volume Properties

• Accessible surface: 741.056
• Positive charged surface: 555.432
• Negative charged surface: 185.624
• Volume: 450.125
• Hydrophobic surface: 440.542
• Hydrophilic surface: 300.514

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