CHEMSTAR-ZINC04059758

MMsINC code: MMs01090744

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₈
• SMILES: OC12C(C(N(C)C)C(O)=C(C(=O)N)C1=O)C(O)C1C(C2O)C(=O)c2c(cccc2O)C1C
• InChI: InChI=1/C22H26N2O8/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/h4-7,10,12,14-15,17,19,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,12-,14-,15-,17-,19+,22-/m0/s1

Potential Energy
Epot(MMFF94)=229.681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.456 g/mol
• logS: -2.32342
• SlogP: -1.1826
• Reactive groups: 1

Topological Properties

• Globularity: 0.0854802
• Sterimol/B1: 2.74305
• Sterimol/B2: 3.31675
• Sterimol/B3: 4.24055
• Sterimol/B4: 7.2782
• Sterimol/L: 16.2303

Surface and Volume Properties

• Accessible surface: 601.477
• Positive charged surface: 418.73
• Negative charged surface: 182.748
• Volume: 382.5
• Hydrophobic surface: 324.864
• Hydrophilic surface: 276.613

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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