PUBCHEM-ZINC03982136

MMsINC code: MMs03086204

• Type: Neutral
• Formula: C₂₉H₃₀O₁₃
• SMILES: O1C(CO)C(O)C(O)C(OC(=O)c2c(cc(O)cc2O)-c2cc(O)ccc2)C1OC1OC=C2C(CCOC2=O)C1C=C
• InChI: InChI=1/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=188.882 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.546 g/mol
• logS: -4.22838
• SlogP: 1.0569
• Reactive groups: 0

Topological Properties

• Globularity: 0.102832
• Sterimol/B1: 2.49729
• Sterimol/B2: 4.54523
• Sterimol/B3: 6.16671
• Sterimol/B4: 10.0551
• Sterimol/L: 17.4109

Surface and Volume Properties

• Accessible surface: 783.236
• Positive charged surface: 511.239
• Negative charged surface: 267.624
• Volume: 504
• Hydrophobic surface: 440.008
• Hydrophilic surface: 343.228

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0