IBS-ZINC02105744

MMsINC code: MMs01786223

• Type: Neutral
• Formula: C₂₄H₂₄O₁₀
• SMILES: O1C(COc2cc3OC=C(C(=O)c3cc2)c2cc3OCCOc3cc2)C(O)C(O)C(O)C1CO
• InChI: InChI=1/C24H24O10/c25-9-19-22(27)24(29)23(28)20(34-19)11-32-13-2-3-14-17(8-13)33-10-15(21(14)26)12-1-4-16-18(7-12)31-6-5-30-16/h1-4,7-8,10,19-20,22-25,27-29H,5-6,9,11H2/t19-,20+,22-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=162.06 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.446 g/mol
• logS: -4.04058
• SlogP: 0.2952
• Reactive groups: 1

Topological Properties

• Globularity: 0.0161966
• Sterimol/B1: 2.79015
• Sterimol/B2: 3.28658
• Sterimol/B3: 3.92577
• Sterimol/B4: 7.3078
• Sterimol/L: 23.2518

Surface and Volume Properties

• Accessible surface: 748.357
• Positive charged surface: 503.406
• Negative charged surface: 244.95
• Volume: 410.75
• Hydrophobic surface: 515.078
• Hydrophilic surface: 233.279

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0