PUBCHEM-ZINC05424643

MMsINC code: MMs03266102

• 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)=141.261 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: 0.0515671
• Sterimol/B1: 1.969
• Sterimol/B2: 3.6015
• Sterimol/B3: 4.29568
• Sterimol/B4: 8.98319
• Sterimol/L: 18.283

Surface and Volume Properties

• Accessible surface: 716.892
• Positive charged surface: 529.14
• Negative charged surface: 187.751
• Volume: 392.5
• Hydrophobic surface: 524.81
• Hydrophilic surface: 192.082

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