NCID-ZINC01570438

MMsINC code: MMs02230772

• Type: Neutral
• Formula: C₂₇H₃₆O₈
• SMILES: O1C2C(C3(O)C1OCC(OC(=O)C)C3=O)C(=CC(O)C1C=3C(CCC12C)(CCC=3C(C)C)C)C=O
• InChI: InChI=1/C27H36O8/c1-13(2)16-6-7-25(4)8-9-26(5)21(20(16)25)17(30)10-15(11-28)19-23(26)35-24-27(19,32)22(31)18(12-33-24)34-14(3)29/h10-11,13,17-19,21,23-24,30,32H,6-9,12H2,1-5H3/t17-,18+,19-,21+,23+,24+,25+,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=235.99 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.577 g/mol
• logS: -5.07055
• SlogP: 2.2584
• Reactive groups: 1

Topological Properties

• Globularity: 0.180536
• Sterimol/B1: 2.77649
• Sterimol/B2: 3.71183
• Sterimol/B3: 5.81975
• Sterimol/B4: 7.27521
• Sterimol/L: 16.4593

Surface and Volume Properties

• Accessible surface: 675.215
• Positive charged surface: 449.165
• Negative charged surface: 226.05
• Volume: 451
• Hydrophobic surface: 426.654
• Hydrophilic surface: 248.561

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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