FDA-ZINC03831053

MMsINC code: MMs01726947

• Type: Neutral
• Formula: C₂₂H₂₂N₂O₈
• SMILES: OC12C(C(N(C)C)C(=O)C(C(=O)N)C1=O)C(O)C1C(C2=O)C(=O)c2c(cccc2O)C1=C
• InChI: InChI=1/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,12-15,17,25,27,32H,1H2,2-3H3,(H2,23,31)/t10-,12-,13+,14-,15+,17-,22+/m1/s1

Potential Energy
Epot(MMFF94)=116.989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.424 g/mol
• logS: -2.67838
• SlogP: -1.6915
• Reactive groups: 0

Topological Properties

• Globularity: 0.188034
• Sterimol/B1: 2.8322
• Sterimol/B2: 4.21599
• Sterimol/B3: 5.32155
• Sterimol/B4: 7.43098
• Sterimol/L: 14.2389

Surface and Volume Properties

• Accessible surface: 588.505
• Positive charged surface: 381.584
• Negative charged surface: 206.921
• Volume: 375.875
• Hydrophobic surface: 315.644
• Hydrophilic surface: 272.861

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1