NCID-ZINC04416783

MMsINC code: MMs02386515

• Type: Neutral
• Formula: C₂₆H₃₆O₈
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCCC(O)=O
• InChI: InChI=1/C26H36O8/c1-24-10-8-16(27)12-15(24)6-7-17-18-9-11-26(33,25(18,2)13-19(28)23(17)24)20(29)14-34-22(32)5-3-4-21(30)31/h12,17-19,23,28,33H,3-11,13-14H2,1-2H3,(H,30,31)/t17-,18-,19-,23+,24-,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=164.721 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.566 g/mol
• logS: -3.50693
• SlogP: 2.5874
• Reactive groups: 1

Topological Properties

• Globularity: 0.051394
• Sterimol/B1: 2.13421
• Sterimol/B2: 3.95954
• Sterimol/B3: 5.33456
• Sterimol/B4: 7.40162
• Sterimol/L: 21.9333

Surface and Volume Properties

• Accessible surface: 719.404
• Positive charged surface: 482.786
• Negative charged surface: 236.619
• Volume: 442.625
• Hydrophobic surface: 438.68
• Hydrophilic surface: 280.724

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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