NCID-ZINC05081473

MMsINC code: MMs02437708

• Type: Neutral
• Formula: C₂₇H₃₄O₉
• SMILES: O1CC12C1OC3C4(CCC(=C3)C)COC(=O)C(O)C(CCOC(=O)\C=C\C=C/C(OC(C1)C24C)=O)C
• InChI: InChI=1/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20+,23-,25+,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=338.004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.56 g/mol
• logS: -4.92306
• SlogP: 2.1706
• Reactive groups: 1

Topological Properties

• Globularity: 0.374957
• Sterimol/B1: 5.64338
• Sterimol/B2: 5.70803
• Sterimol/B3: 6.1493
• Sterimol/B4: 6.57043
• Sterimol/L: 13.5297

Surface and Volume Properties

• Accessible surface: 624.563
• Positive charged surface: 402.477
• Negative charged surface: 222.086
• Volume: 449
• Hydrophobic surface: 455.63
• Hydrophilic surface: 168.933

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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