AURORAFEINCHEMIE-ZINC02130472

MMsINC code: MMs00451154

• Type: Neutral
• Formula: C₁₃H₁₈N₂O₄
• SMILES: OC(CNC(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C13H18N2O4/c1-9(16)8-14-13(19)15-11(12(17)18)7-10-5-3-2-4-6-10/h2-6,9,11,16H,7-8H2,1H3,(H,17,18)(H2,14,15,19)/t9-,11-/m0/s1

Potential Energy
Epot(MMFF94)=23.1374 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 266.297 g/mol
• logS: -1.55421
• SlogP: 0.36227
• Reactive groups: 1

Topological Properties

• Globularity: 0.087729
• Sterimol/B1: 3.10782
• Sterimol/B2: 3.83519
• Sterimol/B3: 5.21596
• Sterimol/B4: 6.57677
• Sterimol/L: 13.6195

Surface and Volume Properties

• Accessible surface: 519.579
• Positive charged surface: 324.658
• Negative charged surface: 194.921
• Volume: 252.5
• Hydrophobic surface: 317.663
• Hydrophilic surface: 201.916

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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