MDPI-ZINC04270017

MMsINC code: MMs02186501

• Type: Neutral
• Formula: C₃₁H₃₈O₁₇
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC1OCCC2C1C(=O)COC(O)C2OC(=O)c1ccc(OC)cc1
• InChI: InChI=1/C31H38O17/c1-14(32)41-13-22-25(43-15(2)33)26(44-16(3)34)27(45-17(4)35)31(46-22)48-30-23-20(10-11-40-30)24(29(38)42-12-21(23)36)47-28(37)18-6-8-19(39-5)9-7-18/h6-9,20,22-27,29-31,38H,10-13H2,1-5H3/t20-,22-,23-,24+,25-,26+,27-,29-,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=164.882 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 682.628 g/mol
• logS: -4.30177
• SlogP: 0.2168
• Reactive groups: 0

Topological Properties

• Globularity: 0.226102
• Sterimol/B1: 1.969
• Sterimol/B2: 3.94417
• Sterimol/B3: 8.0601
• Sterimol/B4: 12.1688
• Sterimol/L: 19.967

Surface and Volume Properties

• Accessible surface: 976.235
• Positive charged surface: 649.262
• Negative charged surface: 326.973
• Volume: 587.75
• Hydrophobic surface: 736.931
• Hydrophilic surface: 239.304

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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