NCID-ZINC05493202

MMsINC code: MMs02466633

• Type: Neutral
• Formula: C₂₇H₂₈O₁₁
• SMILES: O1C(C)C(O)C(O)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C27H28O11/c1-10-22(30)14(29)7-17(37-10)38-16-9-27(35,11(2)28)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,29-30,32,34-35H,7-9H2,1-3H3/t10-,14-,16-,17+,22-,27+/m1/s1

Potential Energy
Epot(MMFF94)=176.887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.51 g/mol
• logS: -4.1456
• SlogP: 1.15797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0822705
• Sterimol/B1: 2.18788
• Sterimol/B2: 3.32481
• Sterimol/B3: 6.88626
• Sterimol/B4: 11.012
• Sterimol/L: 17.0543

Surface and Volume Properties

• Accessible surface: 771.143
• Positive charged surface: 526.445
• Negative charged surface: 244.698
• Volume: 458.375
• Hydrophobic surface: 486.135
• Hydrophilic surface: 285.008

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 2
• Oprea's lead like rule: 0