BACHEM-ZINC02560897

MMsINC code: MMs00484011

• Type: Neutral
• Formula: C₁₅H₂₁N₃O₅
• SMILES: o1cccc1\C=C\C(=O)NC(CCCN)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C15H21N3O5/c1-10(15(21)22)17-14(20)12(5-2-8-16)18-13(19)7-6-11-4-3-9-23-11/h3-4,6-7,9-10,12H,2,5,8,16H2,1H3,(H,17,20)(H,18,19)(H,21,22)/b7-6+/t10-,12-/m0/s1

Potential Energy
Epot(MMFF94)=38.3343 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.349 g/mol
• logS: -2.37892
• SlogP: 0.1058
• Reactive groups: 0

Topological Properties

• Globularity: 0.0421889
• Sterimol/B1: 2.12923
• Sterimol/B2: 2.46485
• Sterimol/B3: 4.06577
• Sterimol/B4: 9.43712
• Sterimol/L: 18.7564

Surface and Volume Properties

• Accessible surface: 610.359
• Positive charged surface: 383.664
• Negative charged surface: 226.695
• Volume: 305.25
• Hydrophobic surface: 360.81
• Hydrophilic surface: 249.549

Pharmacophoric Properties

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