PUBCHEM-ZINC03873245

MMsINC code: MMs03081792

• 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/h4-6,10,12,14-15,17,25,27,31-32H,1,23H2,2-3H3/b21-13+/t10-,12+,14-,15+,17-,22+/m1/s1

Potential Energy
Epot(MMFF94)=162.279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.424 g/mol
• logS: -2.58015
• SlogP: -1.0647
• Reactive groups: 1

Topological Properties

• Globularity: 0.19833
• Sterimol/B1: 2.03532
• Sterimol/B2: 4.32566
• Sterimol/B3: 4.78411
• Sterimol/B4: 8.73728
• Sterimol/L: 15.9281

Surface and Volume Properties

• Accessible surface: 607.375
• Positive charged surface: 414.745
• Negative charged surface: 192.63
• Volume: 374.375
• Hydrophobic surface: 324.357
• Hydrophilic surface: 283.018

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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