NCID-ZINC05086616

MMsINC code: MMs02439544

• Type: Neutral
• Formula: C₂₈H₂₇NO₁₁
• SMILES: O1C(C2OC(=O)NC2CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C)C
• InChI: InChI=1/C28H27NO11/c1-10-26-14(29-27(35)40-26)7-17(38-10)39-16-9-28(36,11(2)30)8-13-19(16)25(34)21-20(23(13)32)22(31)12-5-4-6-15(37-3)18(12)24(21)33/h4-6,10,14,16-17,26,32,34,36H,7-9H2,1-3H3,(H,29,35)/t10-,14-,16-,17+,26-,28+/m1/s1

Potential Energy
Epot(MMFF94)=163.843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.52 g/mol
• logS: -4.94891
• SlogP: 1.91317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0787861
• Sterimol/B1: 2.19483
• Sterimol/B2: 4.53785
• Sterimol/B3: 6.60196
• Sterimol/B4: 10.887
• Sterimol/L: 17.6985

Surface and Volume Properties

• Accessible surface: 782.234
• Positive charged surface: 521.622
• Negative charged surface: 260.613
• Volume: 471.75
• Hydrophobic surface: 483.202
• Hydrophilic surface: 299.032

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• 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: 2
• Oprea's lead like rule: 0