BACHEM-ZINC02560936

MMsINC code: MMs00484041

• Type: Neutral
• Formula: C₁₅H₂₁N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)C)Cc1ccccc1)C
• InChI: InChI=1/C15H21N3O4/c1-9(16)13(19)18-12(8-11-6-4-3-5-7-11)14(20)17-10(2)15(21)22/h3-7,9-10,12H,8,16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,12+/m0/s1

Potential Energy
Epot(MMFF94)=86.9198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.35 g/mol
• logS: -2.10667
• SlogP: -0.34963
• Reactive groups: 0

Topological Properties

• Globularity: 0.103206
• Sterimol/B1: 2.27639
• Sterimol/B2: 2.41299
• Sterimol/B3: 4.54129
• Sterimol/B4: 10.081
• Sterimol/L: 14.661

Surface and Volume Properties

• Accessible surface: 557.948
• Positive charged surface: 353.086
• Negative charged surface: 204.862
• Volume: 295.25
• Hydrophobic surface: 320.83
• Hydrophilic surface: 237.118

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