PUBCHEM-ZINC05920602

MMsINC code: MMs03443843

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₈
• SMILES: OC(C(NC(=O)c1ccc(cc1)C(=O)NC(C(O)C)C(O)=O)C(O)=O)C
• InChI: InChI=1/C16H20N2O8/c1-7(19)11(15(23)24)17-13(21)9-3-5-10(6-4-9)14(22)18-12(8(2)20)16(25)26/h3-8,11-12,19-20H,1-2H3,(H,17,21)(H,18,22)(H,23,24)(H,25,26)/t7-,8-,11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=92.8734 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.342 g/mol
• logS: -1.91816
• SlogP: -1.1858
• Reactive groups: 0

Topological Properties

• Globularity: 0.0525933
• Sterimol/B1: 3.32758
• Sterimol/B2: 3.76356
• Sterimol/B3: 4.09289
• Sterimol/B4: 5.04131
• Sterimol/L: 17.5759

Surface and Volume Properties

• Accessible surface: 607.685
• Positive charged surface: 356.176
• Negative charged surface: 251.509
• Volume: 317.75
• Hydrophobic surface: 258.878
• Hydrophilic surface: 348.807

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0