BACHEM-ZINC02561134

MMsINC code: MMs00484212

• Type: Neutral
• Formula: C₁₃H₁₉N₃O₄
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(C(O)C)C(=O)N
• InChI: InChI=1/C13H19N3O4/c1-7(17)11(12(15)19)16-13(20)10(14)6-8-2-4-9(18)5-3-8/h2-5,7,10-11,17-18H,6,14H2,1H3,(H2,15,19)(H,16,20)/t7-,10+,11+/m1/s1

Potential Energy
Epot(MMFF94)=77.0203 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.312 g/mol
• logS: -1.32512
• SlogP: -1.38713
• Reactive groups: 0

Topological Properties

• Globularity: 0.0980199
• Sterimol/B1: 2.39032
• Sterimol/B2: 2.72371
• Sterimol/B3: 5.04304
• Sterimol/B4: 5.45451
• Sterimol/L: 15.0654

Surface and Volume Properties

• Accessible surface: 523.156
• Positive charged surface: 341.673
• Negative charged surface: 181.483
• Volume: 264
• Hydrophobic surface: 244.687
• Hydrophilic surface: 278.469

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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