PUBCHEM-ZINC03873306

MMsINC code: MMs03081854

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₉
• SMILES: OC12C(C(N(C)C)C(=O)/C(=C(\O)/N)/C1=O)C(O)C1C(C2=O)=C(O)c2c(cccc2O)C1(O)C
• InChI: InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3/b20-11-/t12-,13+,14+,17+,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=204.646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.439 g/mol
• logS: -1.98721
• SlogP: -1.0887
• Reactive groups: 1

Topological Properties

• Globularity: 0.225691
• Sterimol/B1: 2.52777
• Sterimol/B2: 3.50576
• Sterimol/B3: 6.26183
• Sterimol/B4: 7.47058
• Sterimol/L: 14.8455

Surface and Volume Properties

• Accessible surface: 611.136
• Positive charged surface: 437.283
• Negative charged surface: 173.853
• Volume: 384
• Hydrophobic surface: 298.179
• Hydrophilic surface: 312.957

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0