BACHEM-ZINC02391137

MMsINC code: MMs00483098

• Type: Neutral
• Formula: C₁₃H₁₆N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)CC(O)=O)C(O)=O
• InChI: InChI=1/C13H16N2O6/c14-9(6-11(17)18)12(19)15-10(13(20)21)5-7-1-3-8(16)4-2-7/h1-4,9-10,16H,5-6,14H2,(H,15,19)(H,17,18)(H,20,21)/t9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=57.3805 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.279 g/mol
• logS: -0.79549
• SlogP: -0.69393
• Reactive groups: 0

Topological Properties

• Globularity: 0.116063
• Sterimol/B1: 2.21363
• Sterimol/B2: 4.14951
• Sterimol/B3: 4.99016
• Sterimol/B4: 7.2453
• Sterimol/L: 13.9135

Surface and Volume Properties

• Accessible surface: 516.647
• Positive charged surface: 310.265
• Negative charged surface: 206.382
• Volume: 259.875
• Hydrophobic surface: 210.56
• Hydrophilic surface: 306.087

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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