FDA-ZINC03831052

MMsINC code: MMs01726942

• Type: Neutral
• Formula: C₂₂H₂₂N₂O₈
• SMILES: OC12C(C(N(C)C)C(=O)C(C(=O)N)C1=O)C(O)C1C(C2=O)C(=O)c2c(cccc2O)C1=C
• InChI: InChI=1/C22H22N2O8/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/h4-6,10,12-15,17,25,27,32H,1H2,2-3H3,(H2,23,31)/t10-,12-,13-,14-,15-,17-,22+/m1/s1

Potential Energy
Epot(MMFF94)=132.062 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.424 g/mol
• logS: -2.67838
• SlogP: -1.6915
• Reactive groups: 0

Topological Properties

• Globularity: 0.322231
• Sterimol/B1: 2.62306
• Sterimol/B2: 4.321
• Sterimol/B3: 7.10926
• Sterimol/B4: 7.42842
• Sterimol/L: 12.9396

Surface and Volume Properties

• Accessible surface: 589.245
• Positive charged surface: 392.408
• Negative charged surface: 196.837
• Volume: 374
• Hydrophobic surface: 313.762
• Hydrophilic surface: 275.483

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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