NCID-ZINC05882494

MMsINC code: MMs02508940

• 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)=200.045 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: 0.186578
• Sterimol/B1: 2.11777
• Sterimol/B2: 6.09446
• Sterimol/B3: 7.69844
• Sterimol/B4: 7.77432
• Sterimol/L: 16.0225

Surface and Volume Properties

• Accessible surface: 770.609
• Positive charged surface: 631.671
• Negative charged surface: 138.938
• Volume: 509.5
• Hydrophobic surface: 595.53
• Hydrophilic surface: 175.079

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