PUBCHEM-ZINC04096366

MMsINC code: MMs03089888

• Type: Neutral
• Formula: C₂₈H₃₂O₁₄
• SMILES: O1C(CO)C(O)C(O)C(OC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)C1OC(=O)\C=C\c1cc(OC)c(O)c(OC)c1
• InChI: InChI=1/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=207.657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.55 g/mol
• logS: -3.99653
• SlogP: 0.7528
• Reactive groups: 0

Topological Properties

• Globularity: 0.12494
• Sterimol/B1: 2.24094
• Sterimol/B2: 4.49424
• Sterimol/B3: 7.62987
• Sterimol/B4: 12.8718
• Sterimol/L: 18.8065

Surface and Volume Properties

• Accessible surface: 938.528
• Positive charged surface: 688.55
• Negative charged surface: 249.978
• Volume: 519.625
• Hydrophobic surface: 621.999
• Hydrophilic surface: 316.529

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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