NCID-ZINC05410452

MMsINC code: MMs02459967

• Type: Neutral
• Formula: C₂₉H₂₆O₁₂
• SMILES: O1CC2OC(Oc3cc4OC(CC(=O)c4c(O)c3C)c3cc(-c4cc(C1=O)c(O)cc4)c(O)cc3)C(O)C(O)C2O
• InChI: InChI=1/C29H26O12/c1-11-19-9-21-23(24(11)33)18(32)8-20(39-21)13-3-5-16(30)14(7-13)12-2-4-17(31)15(6-12)28(37)38-10-22-25(34)26(35)27(36)29(40-19)41-22/h2-7,9,20,22,25-27,29-31,33-36H,8,10H2,1H3/t20-,22+,25+,26+,27+,29+/m1/s1

Potential Energy
Epot(MMFF94)=236.576 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.515 g/mol
• logS: -5.18537
• SlogP: 1.93762
• Reactive groups: 0

Topological Properties

• Globularity: 0.0605302
• Sterimol/B1: 2.43342
• Sterimol/B2: 3.72404
• Sterimol/B3: 4.35035
• Sterimol/B4: 10.93
• Sterimol/L: 16.2197

Surface and Volume Properties

• Accessible surface: 731.594
• Positive charged surface: 467.355
• Negative charged surface: 253.382
• Volume: 478.125
• Hydrophobic surface: 421.61
• Hydrophilic surface: 309.984

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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