NCID-ZINC01627283

MMsINC code: MMs02273520

• Type: Neutral
• Formula: C₁₄H₂₄N₂O₈
• SMILES: OC(=O)CN(C(C(N(CC(O)=O)CC(O)=O)(C)C)(C)C)CC(O)=O
• InChI: InChI=1/C14H24N2O8/c1-13(2,15(5-9(17)18)6-10(19)20)14(3,4)16(7-11(21)22)8-12(23)24/h5-8H2,1-4H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)

Potential Energy
Epot(MMFF94)=407.205 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.352 g/mol
• logS: -0.67852
• SlogP: -0.514
• Reactive groups: 0

Topological Properties

• Globularity: 0.420394
• Sterimol/B1: 2.36149
• Sterimol/B2: 3.55532
• Sterimol/B3: 5.48289
• Sterimol/B4: 7.52876
• Sterimol/L: 11.7119

Surface and Volume Properties

• Accessible surface: 503.085
• Positive charged surface: 309.94
• Negative charged surface: 193.145
• Volume: 292.875
• Hydrophobic surface: 144.138
• Hydrophilic surface: 358.947

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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