SIAL-ZINC00625492

MMsINC code: MMs03913203

• Type: Neutral
• Formula: C₂₆H₃₈O₈
• SMILES: O1C2CC(OC1(C)C)CC1(O)CCC3C(C12CO)C(O)CC1(C)C(CCC13O)C1=CC(OC1)=O
• InChI: InChI=1/C26H38O8/c1-22(2)33-15-9-19(34-22)25(13-27)21-17(4-6-24(25,30)10-15)26(31)7-5-16(14-8-20(29)32-12-14)23(26,3)11-18(21)28/h8,15-19,21,27-28,30-31H,4-7,9-13H2,1-3H3/t15-,16-,17+,18+,19+,21+,23-,24+,25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=196.369 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.582 g/mol
• logS: -3.14318
• SlogP: 1.4315
• Reactive groups: 0

Topological Properties

• Globularity: 0.318062
• Sterimol/B1: 2.24363
• Sterimol/B2: 4.63477
• Sterimol/B3: 4.75845
• Sterimol/B4: 8.55843
• Sterimol/L: 15.0732

Surface and Volume Properties

• Accessible surface: 612.374
• Positive charged surface: 432.581
• Negative charged surface: 179.793
• Volume: 435.125
• Hydrophobic surface: 347.578
• Hydrophilic surface: 264.796

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0