BACHEM-ZINC02522661

MMsINC code: MMs00483422

• Type: Neutral
• Formula: C₁₆H₂₂ClN₃O₃
• SMILES: ClCC(=O)C(NC(=O)C(NC(=O)C(N)C)C)Cc1ccccc1
• InChI: InChI=1/C16H22ClN3O3/c1-10(18)15(22)19-11(2)16(23)20-13(14(21)9-17)8-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9,18H2,1-2H3,(H,19,22)(H,20,23)/t10-,11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=84.1337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.823 g/mol
• logS: -3.20746
• SlogP: 0.37367
• Reactive groups: 1

Topological Properties

• Globularity: 0.15208
• Sterimol/B1: 2.07584
• Sterimol/B2: 5.96458
• Sterimol/B3: 6.08439
• Sterimol/B4: 7.50875
• Sterimol/L: 14.012

Surface and Volume Properties

• Accessible surface: 603.635
• Positive charged surface: 339.979
• Negative charged surface: 263.657
• Volume: 322.625
• Hydrophobic surface: 353.972
• Hydrophilic surface: 249.663

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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