NCID-ZINC05411127

MMsINC code: MMs02460144

• Type: Neutral
• Formula: C₂₆H₂₈N₂O₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)N
• InChI: InChI=1/C26H28N2O10/c1-9-20(29)12(27)6-15(37-9)38-14-8-26(35,25(28)34)7-11-17(14)24(33)19-18(22(11)31)21(30)10-4-3-5-13(36-2)16(10)23(19)32/h3-5,9,12,14-15,20,29,31,33,35H,6-8,27H2,1-2H3,(H2,28,34)/t9-,12-,14-,15+,20-,26+/m1/s1

Potential Energy
Epot(MMFF94)=156.642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.514 g/mol
• logS: -3.97935
• SlogP: 0.02067
• Reactive groups: 0

Topological Properties

• Globularity: 0.0799338
• Sterimol/B1: 2.17891
• Sterimol/B2: 4.06724
• Sterimol/B3: 6.70353
• Sterimol/B4: 10.5906
• Sterimol/L: 17.3087

Surface and Volume Properties

• Accessible surface: 755.273
• Positive charged surface: 537.133
• Negative charged surface: 218.14
• Volume: 454.375
• Hydrophobic surface: 406.084
• Hydrophilic surface: 349.189

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0