NCID-ZINC05822930

MMsINC code: MMs02502808

• Type: Neutral
• Formula: C₃₂H₃₈O₁₃
• SMILES: O1C2C(OC(OC2)C(C)C)C(O)C(O)C1OC1C2C(C(c3c1cc1OCOc1c3)c1cc(OC)c(OC)c(OC)c1)C(OC2)=O
• InChI: InChI=1/C32H38O13/c1-13(2)31-40-11-22-29(45-31)25(33)26(34)32(43-22)44-27-16-9-19-18(41-12-42-19)8-15(16)23(24-17(27)10-39-30(24)35)14-6-20(36-3)28(38-5)21(7-14)37-4/h6-9,13,17,22-27,29,31-34H,10-12H2,1-5H3/t17-,22-,23+,24-,25+,26-,27-,29+,31+,32-/m0/s1

Potential Energy
Epot(MMFF94)=210.481 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 630.643 g/mol
• logS: -4.6362
• SlogP: 2.3732
• Reactive groups: 0

Topological Properties

• Globularity: 0.143053
• Sterimol/B1: 3.80624
• Sterimol/B2: 4.68223
• Sterimol/B3: 6.33235
• Sterimol/B4: 8.60547
• Sterimol/L: 20.5522

Surface and Volume Properties

• Accessible surface: 841.39
• Positive charged surface: 666.54
• Negative charged surface: 174.849
• Volume: 554.125
• Hydrophobic surface: 609.442
• Hydrophilic surface: 231.948

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 12
• 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: 2
• Oprea's lead like rule: 0