MDPI-ZINC04293356

MMsINC code: MMs02187221

• Type: Neutral
• Formula: C₂₇H₃₀O₁₁
• SMILES: O1C(C)C(O)C(O)C(OC)C1OC1CC(O)(Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc(OC)c2)C
• InChI: InChI=1/C27H30O11/c1-10-20(29)24(33)25(36-4)26(37-10)38-16-9-27(2,34)8-11-5-13-19(22(31)17(11)16)23(32)18-14(21(13)30)6-12(35-3)7-15(18)28/h5-7,10,16,20,24-26,28-29,31,33-34H,8-9H2,1-4H3/t10-,16+,20+,24+,25+,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=189.317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.526 g/mol
• logS: -4.07497
• SlogP: 1.21377
• Reactive groups: 0

Topological Properties

• Globularity: 0.0444421
• Sterimol/B1: 2.91187
• Sterimol/B2: 5.33977
• Sterimol/B3: 6.18334
• Sterimol/B4: 7.04831
• Sterimol/L: 20.8992

Surface and Volume Properties

• Accessible surface: 759.512
• Positive charged surface: 564.346
• Negative charged surface: 195.166
• Volume: 462.75
• Hydrophobic surface: 475.245
• Hydrophilic surface: 284.267

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0