NCID-ZINC05521473

MMsINC code: MMs02470508

• Type: Neutral
• Formula: C₃₀H₃₄O₁₃
• SMILES: O1C2C(OC(OC2)C)C(O)C(O)C1OC1C2C(Cc3c(-c4c1cc1OCOc1c4)c(OC)c(OC)c(OC)c3)C(OC2)=O
• InChI: InChI=1/C30H34O13/c1-12-37-10-21-26(41-12)23(31)24(32)30(42-21)43-25-15-8-19-18(39-11-40-19)7-14(15)22-13(5-16-17(25)9-38-29(16)33)6-20(34-2)27(35-3)28(22)36-4/h6-8,12,16-17,21,23-26,30-32H,5,9-11H2,1-4H3/t12-,16-,17+,21+,23-,24+,25-,26-,30+/m1/s1

Potential Energy
Epot(MMFF94)=211.715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 602.589 g/mol
• logS: -5.01658
• SlogP: 1.81467
• Reactive groups: 0

Topological Properties

• Globularity: 0.367214
• Sterimol/B1: 3.69252
• Sterimol/B2: 4.62039
• Sterimol/B3: 8.13303
• Sterimol/B4: 10.3174
• Sterimol/L: 14.9277

Surface and Volume Properties

• Accessible surface: 791.019
• Positive charged surface: 615.789
• Negative charged surface: 174.956
• Volume: 521.125
• Hydrophobic surface: 551.718
• Hydrophilic surface: 239.301

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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