NCID-ZINC05843896

MMsINC code: MMs02506273

• Type: Neutral
• Formula: C₂₅H₄₀O₈
• SMILES: O1CC(O)C(O)C(O)C1OC1C2C(CCCC2(CO)C)(C)C(CC\C(=C/CO)\C)=C(C1)C=O
• InChI: InChI=1/C25H40O8/c1-15(7-10-26)5-6-17-16(12-27)11-19(33-23-21(31)20(30)18(29)13-32-23)22-24(2,14-28)8-4-9-25(17,22)3/h7,12,18-23,26,28-31H,4-6,8-11,13-14H2,1-3H3/b15-7+/t18-,19+,20-,21-,22-,23-,24-,25-/m1/s1

Potential Energy
Epot(MMFF94)=250.818 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.587 g/mol
• logS: -2.71514
• SlogP: 1.2336
• Reactive groups: 1

Topological Properties

• Globularity: 0.171275
• Sterimol/B1: 2.54851
• Sterimol/B2: 6.33232
• Sterimol/B3: 6.79017
• Sterimol/B4: 7.23717
• Sterimol/L: 17.1079

Surface and Volume Properties

• Accessible surface: 694.351
• Positive charged surface: 503.46
• Negative charged surface: 190.891
• Volume: 446.875
• Hydrophobic surface: 392.221
• Hydrophilic surface: 302.13

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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