PUBCHEM-ZINC05919564

MMsINC code: MMs03443602

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₈
• SMILES: OC(C(NC(=O)c1cc(ccc1)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)9-4-3-5-10(6-9)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-/m0/s1

Potential Energy
Epot(MMFF94)=96.6156 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: 0.0483568
• Sterimol/B1: 2.33315
• Sterimol/B2: 2.44863
• Sterimol/B3: 5.00079
• Sterimol/B4: 6.85159
• Sterimol/L: 18.1647

Surface and Volume Properties

• Accessible surface: 601.067
• Positive charged surface: 354.178
• Negative charged surface: 246.889
• Volume: 318.25
• Hydrophobic surface: 268.316
• Hydrophilic surface: 332.751

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