NCID-ZINC05665441

MMsINC code: MMs02485830

• Type: Neutral
• Formula: C₂₉H₃₈O₉
• SMILES: O1CC12C1OC3C=C(CCC3(CO)C2(C)C(OC(=O)\C=C\C=C\C(OCCC2=CC(OC2)=O)C(O)C)C1)C
• InChI: InChI=1/C29H38O9/c1-18-8-10-28(16-30)23(12-18)37-24-14-22(27(28,3)29(24)17-36-29)38-25(32)7-5-4-6-21(19(2)31)34-11-9-20-13-26(33)35-15-20/h4-7,12-13,19,21-24,30-31H,8-11,14-17H2,1-3H3/b6-4+,7-5+/t19-,21+,22-,23+,24+,27+,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=178.555 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.614 g/mol
• logS: -4.57422
• SlogP: 2.3151
• Reactive groups: 1

Topological Properties

• Globularity: 0.089554
• Sterimol/B1: 2.10992
• Sterimol/B2: 2.47416
• Sterimol/B3: 6.85734
• Sterimol/B4: 9.45119
• Sterimol/L: 20.7428

Surface and Volume Properties

• Accessible surface: 849.182
• Positive charged surface: 547.52
• Negative charged surface: 301.662
• Volume: 496
• Hydrophobic surface: 571.487
• Hydrophilic surface: 277.695

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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