PUBCHEM-ZINC03873243

MMsINC code: MMs03081789

• 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/h4-6,10,14-15,17,25-27,31-32H,1,23H2,2-3H3/b21-13+/t10-,14-,15-,17-,22+/m1/s1

Potential Energy
Epot(MMFF94)=204.183 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.424 g/mol
• logS: -2.68181
• SlogP: -0.5945
• Reactive groups: 1

Topological Properties

• Globularity: 0.187099
• Sterimol/B1: 2.2815
• Sterimol/B2: 4.77222
• Sterimol/B3: 4.93511
• Sterimol/B4: 6.49484
• Sterimol/L: 15.8264

Surface and Volume Properties

• Accessible surface: 576.597
• Positive charged surface: 399.972
• Negative charged surface: 176.625
• Volume: 370.75
• Hydrophobic surface: 278.642
• Hydrophilic surface: 297.955

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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