PUBCHEM-ZINC03872382

MMsINC code: MMs03081233

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₈
• SMILES: OC12C(C(N(C)C)C(=O)/C(=C(/O)\N)/C1=O)C(O)C1C(C2=O)C(=O)c2c(cccc2O)C1C
• InChI: InChI=1/C22H24N2O8/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/h4-7,10,12,14-15,17,25,27,31-32H,23H2,1-3H3/b21-13+/t7-,10+,12+,14-,15-,17-,22+/m0/s1

Potential Energy
Epot(MMFF94)=177.12 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.44 g/mol
• logS: -2.65742
• SlogP: -0.9744
• Reactive groups: 1

Topological Properties

• Globularity: 0.109969
• Sterimol/B1: 2.76509
• Sterimol/B2: 3.41829
• Sterimol/B3: 5.5069
• Sterimol/B4: 7.74177
• Sterimol/L: 15.3194

Surface and Volume Properties

• Accessible surface: 599.197
• Positive charged surface: 414.162
• Negative charged surface: 185.035
• Volume: 373.75
• Hydrophobic surface: 304.188
• Hydrophilic surface: 295.009

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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