NCID-ZINC05839386

MMsINC code: MMs02505293

• Type: Neutral
• Formula: C₃₁H₄₆O₉
• SMILES: O(C(=O)C)C1C(=C)C(OC(=O)C)C2C(CC(C)C2OC(=O)C)(C)C(=O)C(\C=C\C(C)(C)C(=O)C1OCC(C)C)C
• InChI: InChI=1/C31H46O9/c1-16(2)15-37-27-26(40-22(8)34)19(5)25(39-21(7)33)23-24(38-20(6)32)18(4)14-31(23,11)28(35)17(3)12-13-30(9,10)29(27)36/h12-13,16-18,23-27H,5,14-15H2,1-4,6-11H3/b13-12+/t17-,18+,23-,24+,25+,26+,27-,31+/m1/s1

Potential Energy
Epot(MMFF94)=219.242 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.7 g/mol
• logS: -4.69158
• SlogP: 4.4115
• Reactive groups: 0

Topological Properties

• Globularity: 0.462472
• Sterimol/B1: 4.60309
• Sterimol/B2: 4.81622
• Sterimol/B3: 6.17942
• Sterimol/B4: 9.1619
• Sterimol/L: 14.3398

Surface and Volume Properties

• Accessible surface: 720.67
• Positive charged surface: 467.821
• Negative charged surface: 252.848
• Volume: 550.625
• Hydrophobic surface: 530.14
• Hydrophilic surface: 190.53

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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