NCID-ZINC04972917

MMsINC code: MMs02421686

• Type: Neutral
• Formula: C₂₆H₃₄O₈
• SMILES: O1C=C(C=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C=O)C(O)(CC(OC(=O)C)CC1O)CC3
• InChI: InChI=1/C26H34O8/c1-15(28)34-17-11-21(29)25(14-27)19-5-8-23(2)18(16-3-4-22(30)33-13-16)7-10-26(23,32)20(19)6-9-24(25,31)12-17/h3-4,13-14,17-21,29,31-32H,5-12H2,1-2H3/t17-,18+,19-,20-,21+,23-,24+,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=220.183 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.55 g/mol
• logS: -3.43745
• SlogP: 1.9535
• Reactive groups: 1

Topological Properties

• Globularity: 0.269703
• Sterimol/B1: 4.35752
• Sterimol/B2: 4.40084
• Sterimol/B3: 4.85967
• Sterimol/B4: 8.18054
• Sterimol/L: 14.8314

Surface and Volume Properties

• Accessible surface: 618.158
• Positive charged surface: 402.655
• Negative charged surface: 215.503
• Volume: 428.125
• Hydrophobic surface: 384.556
• Hydrophilic surface: 233.602

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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