NCID-ZINC05371118

MMsINC code: MMs02455898

• Type: Neutral
• Formula: C₃₂H₄₈O₁₀
• SMILES: O1C(CC(OC2CC3(OC(C(CCC(OC)c4cc(O)ccc4)C)C2C)OC(O)(CC1=O)C(CC3(C)C)C)=O)C(O)C
• InChI: InChI=1/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19-,20-,21+,24-,25+,26-,29-,31-,32+/m0/s1

Potential Energy
Epot(MMFF94)=337.238 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.726 g/mol
• logS: -5.10817
• SlogP: 4.4822
• Reactive groups: 0

Topological Properties

• Globularity: 0.158467
• Sterimol/B1: 2.40652
• Sterimol/B2: 3.81391
• Sterimol/B3: 6.14727
• Sterimol/B4: 9.21638
• Sterimol/L: 18.9842

Surface and Volume Properties

• Accessible surface: 774.885
• Positive charged surface: 506.871
• Negative charged surface: 268.013
• Volume: 556.5
• Hydrophobic surface: 497.603
• Hydrophilic surface: 277.282

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0