IFLAB-ZINC05257688

MMsINC code: MMs02086751

• Type: Neutral
• Formula: C₁₇H₂₇N₃O₃
• SMILES: OC(=O)C(NCCCCCCN)CC(=O)Nc1cc(ccc1)C
• InChI: InChI=1/C17H27N3O3/c1-13-7-6-8-14(11-13)20-16(21)12-15(17(22)23)19-10-5-3-2-4-9-18/h6-8,11,15,19H,2-5,9-10,12,18H2,1H3,(H,20,21)(H,22,23)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=50.7299 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.421 g/mol
• logS: -2.20403
• SlogP: 1.88552
• Reactive groups: 0

Topological Properties

• Globularity: 0.0511052
• Sterimol/B1: 2.53181
• Sterimol/B2: 2.55794
• Sterimol/B3: 5.32551
• Sterimol/B4: 10.3425
• Sterimol/L: 18.9914

Surface and Volume Properties

• Accessible surface: 650.59
• Positive charged surface: 472.418
• Negative charged surface: 178.172
• Volume: 329.125
• Hydrophobic surface: 455.094
• Hydrophilic surface: 195.496

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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