SIAL-ZINC04533484

MMsINC code: MMs03918714

• Type: Ionized
• Formula: C₂₂H₂₅N₂O₈+
• SMILES: OC12C(C([NH+](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/h4-7,10,12,14-15,17,25,27-28,32H,1-3H3,(H2,23,31)/p+1/t7-,10+,12-,14+,15-,17-,22-/m1/s1

Potential Energy
Epot(MMFF94)=58.1758 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.448 g/mol
• logS: -2.83292
• SlogP: -2.3915
• Reactive groups: 1

Topological Properties

• Globularity: 0.204466
• Sterimol/B1: 2.21095
• Sterimol/B2: 3.83878
• Sterimol/B3: 7.20641
• Sterimol/B4: 7.2315
• Sterimol/L: 15.7124

Surface and Volume Properties

• Accessible surface: 611.381
• Positive charged surface: 399.211
• Negative charged surface: 212.17
• Volume: 387.5
• Hydrophobic surface: 287.107
• Hydrophilic surface: 324.274

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 7

Drug- and Lead-like Properties

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