AURORAFEINCHEMIE-ZINC01890537

MMsINC code: MMs00449206

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)CCC(O)=O
• InChI: InChI=1/C16H20N2O6/c1-10(19)17-13(9-11-5-3-2-4-6-11)15(22)18-12(16(23)24)7-8-14(20)21/h2-6,12-13H,7-9H2,1H3,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=68.033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.344 g/mol
• logS: -1.84778
• SlogP: 0.16797
• Reactive groups: 0

Topological Properties

• Globularity: 0.145295
• Sterimol/B1: 2.11758
• Sterimol/B2: 2.6956
• Sterimol/B3: 6.30587
• Sterimol/B4: 8.7505
• Sterimol/L: 15.1642

Surface and Volume Properties

• Accessible surface: 584.107
• Positive charged surface: 353.955
• Negative charged surface: 230.151
• Volume: 309.125
• Hydrophobic surface: 341.334
• Hydrophilic surface: 242.773

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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