NIH-ZINC04019701

MMsINC code: MMs02527253

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₉
• SMILES: OC12C(C(N(C)C)C(=O)C(C(=O)N)=C1O)C(O)C1C(C2=O)C(=O)c2c(cccc2O)C1(O)C
• InChI: InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10,12-14,17,25,28,30,32-33H,1-3H3,(H2,23,31)/t10-,12+,13+,14-,17-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=161.757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.439 g/mol
• logS: -2.40529
• SlogP: -1.5589
• Reactive groups: 1

Topological Properties

• Globularity: 0.195103
• Sterimol/B1: 2.3916
• Sterimol/B2: 3.47456
• Sterimol/B3: 5.6783
• Sterimol/B4: 6.97165
• Sterimol/L: 15.7821

Surface and Volume Properties

• Accessible surface: 614.18
• Positive charged surface: 403.252
• Negative charged surface: 210.929
• Volume: 386.625
• Hydrophobic surface: 288.297
• Hydrophilic surface: 325.883

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0