PUBCHEM-ZINC00689716

MMsINC code: MMs02728132

• Type: Neutral
• Formula: C₂₇H₃₄O₈
• SMILES: O1C(CC(OC)=O)C2(C3CCC4(C5(OC5C(OC4c4ccoc4)=O)C3(C)C(=O)CC2C1(C)C)C)C
• InChI: InChI=1/C27H34O8/c1-23(2)16-11-17(28)26(5)15(25(16,4)18(34-23)12-19(29)31-6)7-9-24(3)20(14-8-10-32-13-14)33-22(30)21-27(24,26)35-21/h8,10,13,15-16,18,20-21H,7,9,11-12H2,1-6H3/t15-,16+,18+,20-,21-,24+,25+,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=209.14 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.561 g/mol
• logS: -4.93662
• SlogP: 3.869
• Reactive groups: 1

Topological Properties

• Globularity: 0.213412
• Sterimol/B1: 2.66747
• Sterimol/B2: 2.70185
• Sterimol/B3: 5.94496
• Sterimol/B4: 9.53419
• Sterimol/L: 14.0598

Surface and Volume Properties

• Accessible surface: 658.331
• Positive charged surface: 394.716
• Negative charged surface: 263.615
• Volume: 444.25
• Hydrophobic surface: 447.374
• Hydrophilic surface: 210.957

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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