NCID-ZINC05411180

MMsINC code: MMs02460164

• Type: Neutral
• Formula: C₂₅H₄₂O₈
• SMILES: O1C(C(C(O)C(\C=C/C=C(\C(OC)=O)/C)C)C)C(C)C(OC(=O)C)C(C)C1CC(OC)OC
• InChI: InChI=1/C25H42O8/c1-14(11-10-12-15(2)25(28)31-9)22(27)17(4)24-18(5)23(32-19(6)26)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)=159.375 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: 0.190191
• Sterimol/B1: 3.67629
• Sterimol/B2: 5.80334
• Sterimol/B3: 7.5623
• Sterimol/B4: 7.6187
• Sterimol/L: 17.6541

Surface and Volume Properties

• Accessible surface: 771.561
• Positive charged surface: 575.679
• Negative charged surface: 195.882
• Volume: 469.75
• Hydrophobic surface: 602.783
• Hydrophilic surface: 168.778

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