NCID-ZINC04825001

MMsINC code: MMs02410454

• Type: Neutral
• Formula: C₂₂H₂₂N₂O₇
• SMILES: Oc1c(C(=O)N)c(O)c2c(CC3C(C2=O)C(=O)c2c(cccc2O)C3(O)C)c1N(C)C
• InChI: InChI=1/C22H22N2O7/c1-22(31)9-5-4-6-11(25)13(9)19(28)14-10(22)7-8-12(17(14)26)18(27)15(21(23)30)20(29)16(8)24(2)3/h4-6,10,14,25,27,29,31H,7H2,1-3H3,(H2,23,30)/t10-,14+,22+/m1/s1

Potential Energy
Epot(MMFF94)=199.573 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.425 g/mol
• logS: -3.14647
• SlogP: 1.35497
• Reactive groups: 0

Topological Properties

• Globularity: 0.0578623
• Sterimol/B1: 2.87507
• Sterimol/B2: 3.04472
• Sterimol/B3: 4.07903
• Sterimol/B4: 7.58377
• Sterimol/L: 16.2302

Surface and Volume Properties

• Accessible surface: 619.436
• Positive charged surface: 431.038
• Negative charged surface: 188.398
• Volume: 370.25
• Hydrophobic surface: 324.915
• Hydrophilic surface: 294.521

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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