PUBCHEM-ZINC03873246

MMsINC code: MMs03081795

• 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)=197.854 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: 0.176802
• Sterimol/B1: 2.03695
• Sterimol/B2: 2.77951
• Sterimol/B3: 6.49786
• Sterimol/B4: 7.29675
• Sterimol/L: 15.2624

Surface and Volume Properties

• Accessible surface: 594.624
• Positive charged surface: 419.19
• Negative charged surface: 175.434
• Volume: 374.25
• Hydrophobic surface: 300.64
• Hydrophilic surface: 293.984

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