PUBCHEM-ZINC04419733

MMsINC code: MMs03120477

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₆
• SMILES: O1C(C2OC(OC2C1NC(=O)CNC(=O)c1ccccc1)(C)C)CO
• InChI: InChI=1/C17H22N2O6/c1-17(2)24-13-11(9-20)23-16(14(13)25-17)19-12(21)8-18-15(22)10-6-4-3-5-7-10/h3-7,11,13-14,16,20H,8-9H2,1-2H3,(H,18,22)(H,19,21)/t11-,13-,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=101.519 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.371 g/mol
• logS: -2.81775
• SlogP: -0.2301
• Reactive groups: 0

Topological Properties

• Globularity: 0.0669625
• Sterimol/B1: 2.49537
• Sterimol/B2: 2.65977
• Sterimol/B3: 4.89453
• Sterimol/B4: 8.58257
• Sterimol/L: 18.2159

Surface and Volume Properties

• Accessible surface: 618.799
• Positive charged surface: 396.339
• Negative charged surface: 222.46
• Volume: 322.875
• Hydrophobic surface: 400.481
• Hydrophilic surface: 218.318

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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