NCID-ZINC05329640

MMsINC code: MMs02451904

• Type: Neutral
• Formula: C₂₉H₃₂O₁₃
• SMILES: O1C(C)C(OC)C(O)C(OC)C1OC1c2c(cc3c(C(=O)c4c(cc(OC)cc4O)C3=O)c2O)C(=O)C(O)(C)C1OC
• InChI: InChI=1/C29H32O13/c1-10-23(38-4)22(34)25(39-5)28(41-10)42-24-18-14(26(35)29(2,36)27(24)40-6)9-13-17(21(18)33)20(32)16-12(19(13)31)7-11(37-3)8-15(16)30/h7-10,22-25,27-28,30,33-34,36H,1-6H3/t10-,22+,23-,24-,25+,27-,28+,29-/m1/s1

Potential Energy
Epot(MMFF94)=210.288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.562 g/mol
• logS: -4.6309
• SlogP: 1.133
• Reactive groups: 0

Topological Properties

• Globularity: 0.0611313
• Sterimol/B1: 2.60447
• Sterimol/B2: 6.22957
• Sterimol/B3: 6.38121
• Sterimol/B4: 6.8545
• Sterimol/L: 21.6811

Surface and Volume Properties

• Accessible surface: 807.962
• Positive charged surface: 605.621
• Negative charged surface: 202.34
• Volume: 512.5
• Hydrophobic surface: 530.059
• Hydrophilic surface: 277.903

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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