PUBCHEM-ZINC05920585

MMsINC code: MMs03443832

• 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)=94.8216 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: 0.0668138
• Sterimol/B1: 2.4512
• Sterimol/B2: 3.44659
• Sterimol/B3: 5.23816
• Sterimol/B4: 5.25195
• Sterimol/L: 16.8926

Surface and Volume Properties

• Accessible surface: 601.96
• Positive charged surface: 352.547
• Negative charged surface: 249.413
• Volume: 317.625
• Hydrophobic surface: 257.942
• Hydrophilic surface: 344.018

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