NCID-ZINC05882492

MMsINC code: MMs02508939

• Type: Neutral
• Formula: C₂₆H₄₅NO₁₀
• SMILES: O1C(C)C(C)C(CC1(OC)C(O)C(=O)NC1OCOC2C1OC(CC(OC)COC)C(C)(C)C2OC)=C
• InChI: InChI=1/C26H45NO10/c1-14-11-26(33-9,37-16(3)15(14)2)21(28)23(29)27-24-20-19(34-13-35-24)22(32-8)25(4,5)18(36-20)10-17(31-7)12-30-6/h15-22,24,28H,1,10-13H2,2-9H3,(H,27,29)/t15-,16-,17+,18-,19+,20-,21+,22+,24+,26+/m1/s1

Potential Energy
Epot(MMFF94)=198.056 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.643 g/mol
• logS: -2.70957
• SlogP: 1.3664
• Reactive groups: 0

Topological Properties

• Globularity: 0.123239
• Sterimol/B1: 4.13279
• Sterimol/B2: 4.70782
• Sterimol/B3: 5.97934
• Sterimol/B4: 7.22192
• Sterimol/L: 18.9805

Surface and Volume Properties

• Accessible surface: 768.181
• Positive charged surface: 614.482
• Negative charged surface: 153.699
• Volume: 509.875
• Hydrophobic surface: 577.826
• Hydrophilic surface: 190.355

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0