NCID-ZINC05892261

MMsINC code: MMs02510879

• Type: Neutral
• Formula: C₃₀H₂₂O₁₀
• SMILES: O1C(c2c(C1=O)c(O)cc(c2)C)C12C(C=CC(O)C1O)c1c3c(C(=O)c4c(C3=O)c(O)ccc4O)c(O)cc1C2
• InChI: InChI=1/C30H22O10/c1-10-6-12-20(17(34)7-10)29(39)40-28(12)30-9-11-8-18(35)23-24(19(11)13(30)2-3-16(33)27(30)38)26(37)22-15(32)5-4-14(31)21(22)25(23)36/h2-8,13,16,27-28,31-35,38H,9H2,1H3/t13-,16+,27+,28+,30-/m1/s1

Potential Energy
Epot(MMFF94)=182.591 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.496 g/mol
• logS: -5.50352
• SlogP: 2.51769
• Reactive groups: 0

Topological Properties

• Globularity: 0.133358
• Sterimol/B1: 3.2897
• Sterimol/B2: 4.71441
• Sterimol/B3: 5.11229
• Sterimol/B4: 7.31972
• Sterimol/L: 18.2479

Surface and Volume Properties

• Accessible surface: 723.241
• Positive charged surface: 451.489
• Negative charged surface: 271.752
• Volume: 460
• Hydrophobic surface: 374.573
• Hydrophilic surface: 348.668

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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