NCID-ZINC05850620

MMsINC code: MMs02507786

• Type: Neutral
• Formula: C₃₀H₄₈O₈
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(O)C(O)C1OC(CC\C=C(\C)/C1CC\C(=C/CC\C(=C/C1)\C)\C)(C)C
• InChI: InChI=1/C30H48O8/c1-19-10-8-11-20(2)14-16-24(15-13-19)21(3)12-9-17-30(6,7)38-29-27(34)26(33)28(36-23(5)32)25(37-29)18-35-22(4)31/h10,12,14,24-29,33-34H,8-9,11,13,15-18H2,1-7H3/b19-10+,20-14+,21-12+/t24-,25-,26-,27-,28+,29-/m0/s1

Potential Energy
Epot(MMFF94)=315.814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.706 g/mol
• logS: -5.72051
• SlogP: 4.9225
• Reactive groups: 0

Topological Properties

• Globularity: 0.266226
• Sterimol/B1: 2.7802
• Sterimol/B2: 4.90183
• Sterimol/B3: 6.78731
• Sterimol/B4: 8.03667
• Sterimol/L: 17.2529

Surface and Volume Properties

• Accessible surface: 819.19
• Positive charged surface: 565.098
• Negative charged surface: 254.092
• Volume: 534.125
• Hydrophobic surface: 624.965
• Hydrophilic surface: 194.225

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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