PUBCHEM-ZINC04098773

MMsINC code: MMs03091236

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=112.322 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: 0.0342841
• Sterimol/B1: 2.19891
• Sterimol/B2: 3.59419
• Sterimol/B3: 5.1352
• Sterimol/B4: 6.29111
• Sterimol/L: 22.9264

Surface and Volume Properties

• Accessible surface: 730.396
• Positive charged surface: 508.472
• Negative charged surface: 221.924
• Volume: 391.125
• Hydrophobic surface: 506.639
• Hydrophilic surface: 223.757

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