FDA-ZINC03831624

MMsINC code: MMs01727502

• Type: Ionized
• Formula: C₃₄H₃₆N₃O₁₀+
• SMILES: O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)/C(=N\NC(=O)c1ccccc1)/C
• InChI: InChI=1/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/p+1/b36-16+/t15-,20-,22-,23+,28-,34+/m1/s1

Potential Energy
Epot(MMFF94)=164.609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 646.673 g/mol
• logS: -6.16227
• SlogP: 1.62447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0497057
• Sterimol/B1: 2.24773
• Sterimol/B2: 4.09048
• Sterimol/B3: 5.9677
• Sterimol/B4: 11.4921
• Sterimol/L: 23.7481

Surface and Volume Properties

• Accessible surface: 952.967
• Positive charged surface: 639.925
• Negative charged surface: 313.042
• Volume: 581.375
• Hydrophobic surface: 656.406
• Hydrophilic surface: 296.561

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 1
• 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