NCID-ZINC05882478

MMsINC code: MMs02508935

• Type: Neutral
• Formula: C₂₅H₄₃NO₁₀
• SMILES: O1C(C)C(C)C(CC1(OC)C(O)C(=O)NC1OCOC2C1OC(CC(OC)CO)C(C)(C)C2OC)=C
• InChI: InChI=1/C25H43NO10/c1-13-10-25(32-8,36-15(3)14(13)2)20(28)22(29)26-23-19-18(33-12-34-23)21(31-7)24(4,5)17(35-19)9-16(11-27)30-6/h14-21,23,27-28H,1,9-12H2,2-8H3,(H,26,29)/t14-,15-,16+,17-,18+,19-,20+,21+,23+,25+/m1/s1

Potential Energy
Epot(MMFF94)=193.418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.616 g/mol
• logS: -2.36439
• SlogP: 0.7123
• Reactive groups: 0

Topological Properties

• Globularity: 0.142966
• Sterimol/B1: 4.21473
• Sterimol/B2: 4.65491
• Sterimol/B3: 6.00111
• Sterimol/B4: 6.15271
• Sterimol/L: 17.3335

Surface and Volume Properties

• Accessible surface: 734.378
• Positive charged surface: 569.401
• Negative charged surface: 164.978
• Volume: 488.375
• Hydrophobic surface: 499.32
• Hydrophilic surface: 235.058

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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