PUBCHEM-ZINC03872381

MMsINC code: MMs03081230

• 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/h4-7,10,14-15,17,25-27,31-32H,23H2,1-3H3/b21-13-/t7-,10+,14-,15-,17-,22+/m0/s1

Potential Energy
Epot(MMFF94)=199.237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.44 g/mol
• logS: -2.43923
• SlogP: -0.5042
• Reactive groups: 1

Topological Properties

• Globularity: 0.226715
• Sterimol/B1: 2.67896
• Sterimol/B2: 3.34403
• Sterimol/B3: 6.13556
• Sterimol/B4: 7.52968
• Sterimol/L: 14.8833

Surface and Volume Properties

• Accessible surface: 607.842
• Positive charged surface: 433.207
• Negative charged surface: 174.634
• Volume: 377.625
• Hydrophobic surface: 319.572
• Hydrophilic surface: 288.27

Pharmacophoric Properties

• Hydrogen bond donors: 9
• 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: 1
• Oprea's lead like rule: 0