MDPI-ZINC04270019

MMsINC code: MMs02186502

• 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)=172.175 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: 0.06401
• Sterimol/B1: 2.26542
• Sterimol/B2: 2.56345
• Sterimol/B3: 6.74403
• Sterimol/B4: 13.101
• Sterimol/L: 21.13

Surface and Volume Properties

• Accessible surface: 959.353
• Positive charged surface: 634.869
• Negative charged surface: 324.484
• Volume: 588.5
• Hydrophobic surface: 730.315
• Hydrophilic surface: 229.038

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