PUBCHEM-ZINC03873303

MMsINC code: MMs03081850

• 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)=206.693 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: 0.209547
• Sterimol/B1: 3.21712
• Sterimol/B2: 4.29253
• Sterimol/B3: 4.37154
• Sterimol/B4: 8.11032
• Sterimol/L: 14.8268

Surface and Volume Properties

• Accessible surface: 608.744
• Positive charged surface: 425.028
• Negative charged surface: 183.717
• Volume: 383.5
• Hydrophobic surface: 291.12
• Hydrophilic surface: 317.624

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