MDPI-ZINC04293354

MMsINC code: MMs02187219

• Type: Neutral
• Formula: C₃₂H₃₂O₁₄
• SMILES: O1C(C)C(O)C(O)C(OC2OC(C)C(O)C(OC)C2O)C1Oc1c2c(ccc1)c(O)c1c3-c4c(c(ccc4OC1=O)C)C(Oc23)=O
• InChI: InChI=1/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25+,27+,28-,31+,32+/m0/s1

Potential Energy
Epot(MMFF94)=277.98 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 640.594 g/mol
• logS: -8.08605
• SlogP: 1.29822
• Reactive groups: 0

Topological Properties

• Globularity: 0.296814
• Sterimol/B1: 2.34229
• Sterimol/B2: 2.59779
• Sterimol/B3: 8.49043
• Sterimol/B4: 10.469
• Sterimol/L: 17.4615

Surface and Volume Properties

• Accessible surface: 827.902
• Positive charged surface: 554.153
• Negative charged surface: 253.608
• Volume: 544.125
• Hydrophobic surface: 540.222
• Hydrophilic surface: 287.68

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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