APOLLO-ZINC04293681

MMsINC code: MMs00058793

• Type: Neutral
• Formula: C₂₈H₃₉NO₁₈
• SMILES: O1C(COC(=O)C)C(OC2OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OC(=O)C
• InChI: InChI=1/C28H39NO18/c1-11(30)29-21-24(41-15(5)34)22(19(9-38-12(2)31)45-27(21)44-18(8)37)47-28-26(43-17(7)36)25(42-16(6)35)23(40-14(4)33)20(46-28)10-39-13(3)32/h19-28H,9-10H2,1-8H3,(H,29,30)/t19-,20+,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=116.286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 677.609 g/mol
• logS: -3.16624
• SlogP: -1.2578
• Reactive groups: 0

Topological Properties

• Globularity: 0.320887
• Sterimol/B1: 2.28906
• Sterimol/B2: 4.06746
• Sterimol/B3: 9.87175
• Sterimol/B4: 10.4185
• Sterimol/L: 18.9869

Surface and Volume Properties

• Accessible surface: 1024.91
• Positive charged surface: 635.867
• Negative charged surface: 389.038
• Volume: 584.75
• Hydrophobic surface: 769.931
• Hydrophilic surface: 254.979

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 11
• 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