FDA-ZINC03831622

MMsINC code: MMs01727497

• Type: Neutral
• Formula: C₃₄H₃₅N₃O₁₀
• SMILES: O1C(C)C(O)C(N)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)/b36-16+/t15-,20-,22-,23+,28+,34+/m1/s1

Potential Energy
Epot(MMFF94)=215.172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 645.665 g/mol
• logS: -6.18666
• SlogP: 2.34127
• Reactive groups: 0

Topological Properties

• Globularity: 0.056303
• Sterimol/B1: 2.3027
• Sterimol/B2: 3.52305
• Sterimol/B3: 6.59401
• Sterimol/B4: 11.7092
• Sterimol/L: 23.6869

Surface and Volume Properties

• Accessible surface: 945.905
• Positive charged surface: 629.213
• Negative charged surface: 316.692
• Volume: 575.375
• Hydrophobic surface: 645.557
• Hydrophilic surface: 300.348

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• 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