NCID-ZINC05052826

MMsINC code: MMs02434183

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₆
• SMILES: O1C(CO)C(O)C(O)C(O)C1n1cc(nc1)CCN(C(=O)\C=C\c1ccccc1)C
• InChI: InChI=1/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18+,19+,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=111.33 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.462 g/mol
• logS: -1.77341
• SlogP: -0.33473
• Reactive groups: 0

Topological Properties

• Globularity: 0.0206984
• Sterimol/B1: 2.40719
• Sterimol/B2: 3.09379
• Sterimol/B3: 3.54186
• Sterimol/B4: 7.5408
• Sterimol/L: 22.4553

Surface and Volume Properties

• Accessible surface: 728.895
• Positive charged surface: 515.505
• Negative charged surface: 213.389
• Volume: 395
• Hydrophobic surface: 505.515
• Hydrophilic surface: 223.38

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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