NCID-ZINC05411186

MMsINC code: MMs02460167

• Type: Neutral
• Formula: C₂₅H₄₂O₈
• SMILES: O1C(C(C(OC(=O)C)C(\C=C/C=C(\C(OC)=O)/C)C)C)C(C)C(O)C(C)C1CC(OC)OC
• InChI: InChI=1/C25H42O8/c1-14(11-10-12-15(2)25(28)31-9)23(32-19(6)26)18(5)24-17(4)22(27)16(3)20(33-24)13-21(29-7)30-8/h10-12,14,16-18,20-24,27H,13H2,1-9H3/b11-10-,15-12-/t14-,16+,17+,18-,20+,22+,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=172.07 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.603 g/mol
• logS: -3.50731
• SlogP: 3.2753
• Reactive groups: 0

Topological Properties

• Globularity: 0.147973
• Sterimol/B1: 2.28892
• Sterimol/B2: 4.85555
• Sterimol/B3: 5.29048
• Sterimol/B4: 9.48417
• Sterimol/L: 19.4244

Surface and Volume Properties

• Accessible surface: 781.198
• Positive charged surface: 572.102
• Negative charged surface: 209.096
• Volume: 472.25
• Hydrophobic surface: 604.853
• Hydrophilic surface: 176.345

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: 0
• Oprea's lead like rule: 0