NCID-ZINC05839207

MMsINC code: MMs02505245

• Type: Neutral
• Formula: C₂₇H₃₄O₁₅
• SMILES: O1C(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OCC=1COc2cc(O)c3c(OC(=CC3=O)C)c2CC=1
• InChI: InChI=1/C27H34O15/c1-10-4-13(29)18-14(30)5-15-12(25(18)40-10)3-2-11(7-37-15)8-38-26-24(36)22(34)20(32)17(42-26)9-39-27-23(35)21(33)19(31)16(6-28)41-27/h2,4-5,16-17,19-24,26-28,30-36H,3,6-9H2,1H3/t16-,17-,19+,20+,21+,22+,23+,24-,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=207.378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 598.554 g/mol
• logS: -2.38758
• SlogP: -2.62693
• Reactive groups: 1

Topological Properties

• Globularity: 0.030546
• Sterimol/B1: 2.80768
• Sterimol/B2: 4.48891
• Sterimol/B3: 5.05903
• Sterimol/B4: 8.23991
• Sterimol/L: 22.4412

Surface and Volume Properties

• Accessible surface: 892.781
• Positive charged surface: 660.475
• Negative charged surface: 232.306
• Volume: 507.125
• Hydrophobic surface: 487.276
• Hydrophilic surface: 405.505

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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