NCID-ZINC05882501

MMsINC code: MMs02508942

• Type: Neutral
• Formula: C₂₇H₄₇NO₁₀
• SMILES: O1C(C)C(C)C(CC1(OC)C(OC)C(=O)NC1OCOC2C1OC(CC(OC)COC)C(C)(C)C2OC)=C
• InChI: InChI=1/C27H47NO10/c1-15-12-27(34-10,38-17(3)16(15)2)23(33-9)24(29)28-25-21-20(35-14-36-25)22(32-8)26(4,5)19(37-21)11-18(31-7)13-30-6/h16-23,25H,1,11-14H2,2-10H3,(H,28,29)/t16-,17-,18+,19-,20-,21-,22+,23+,25+,27+/m1/s1

Potential Energy
Epot(MMFF94)=284.351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.67 g/mol
• logS: -3.05475
• SlogP: 2.0205
• Reactive groups: 0

Topological Properties

• Globularity: 0.188442
• Sterimol/B1: 2.36034
• Sterimol/B2: 5.48111
• Sterimol/B3: 8.03627
• Sterimol/B4: 8.10836
• Sterimol/L: 16.8413

Surface and Volume Properties

• Accessible surface: 780.486
• Positive charged surface: 643.614
• Negative charged surface: 136.872
• Volume: 519.875
• Hydrophobic surface: 616.698
• Hydrophilic surface: 163.788

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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