PUBCHEM-ZINC03872379

MMsINC code: MMs03081227

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=195.99 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: 0.198526
• Sterimol/B1: 3.17492
• Sterimol/B2: 4.08641
• Sterimol/B3: 4.63561
• Sterimol/B4: 8.28066
• Sterimol/L: 14.8514

Surface and Volume Properties

• Accessible surface: 606.475
• Positive charged surface: 431.422
• Negative charged surface: 175.053
• Volume: 376
• Hydrophobic surface: 312.965
• Hydrophilic surface: 293.51

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